REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3glc_1_P DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.907 174.900 0.012 0.000 0.946 10 G CA 0.000 45.113 45.100 0.022 0.000 0.502 11 K N 0.545 120.967 120.400 0.037 0.000 2.207 11 K HA 0.522 4.842 4.320 0.000 0.000 0.255 11 K C -1.662 174.937 176.600 -0.002 0.000 0.941 11 K CA -0.910 55.365 56.287 -0.020 0.000 0.825 11 K CB 2.410 34.914 32.500 0.007 0.000 1.119 11 K HN 0.076 nan 8.250 nan 0.000 0.430 12 D N 2.182 122.500 120.400 -0.136 0.000 2.454 12 D HA 0.223 4.863 4.640 0.000 0.000 0.247 12 D C -0.415 175.798 176.300 -0.145 0.000 1.129 12 D CA -0.467 53.500 54.000 -0.055 0.000 0.877 12 D CB 0.379 41.160 40.800 -0.031 0.000 1.082 12 D HN 0.350 nan 8.370 nan 0.000 0.537 13 F N 2.245 122.196 119.950 0.002 0.000 2.789 13 F HA 0.205 4.732 4.527 -0.000 0.000 0.300 13 F C 1.159 176.961 175.800 0.004 0.000 1.132 13 F CA -0.269 57.733 58.000 0.003 0.000 1.404 13 F CB 0.142 39.143 39.000 0.002 0.000 1.114 13 F HN 0.215 nan 8.300 nan 0.000 0.584 14 R N 0.239 120.830 120.500 0.152 0.000 3.264 14 R HA -0.184 4.156 4.340 0.000 0.000 0.251 14 R C 1.033 177.389 176.300 0.093 0.000 0.971 14 R CA 0.781 56.935 56.100 0.090 0.000 0.658 14 R CB -2.826 27.505 30.300 0.052 0.000 1.095 14 R HN 0.442 nan 8.270 nan 0.000 0.443 15 T N -2.504 112.110 114.554 0.101 0.000 3.098 15 T HA -0.114 4.236 4.350 0.000 0.000 0.266 15 T C 1.229 175.954 174.700 0.043 0.000 1.145 15 T CA 1.205 63.346 62.100 0.068 0.000 1.092 15 T CB -0.063 68.832 68.868 0.045 0.000 0.908 15 T HN 0.477 nan 8.240 nan 0.000 0.526 16 D N 0.154 120.579 120.400 0.041 0.000 2.349 16 D HA 0.004 4.644 4.640 0.000 0.000 0.215 16 D C 0.857 177.174 176.300 0.027 0.000 1.016 16 D CA 0.103 54.120 54.000 0.029 0.000 0.870 16 D CB -0.168 40.648 40.800 0.026 0.000 0.917 16 D HN 0.541 nan 8.370 nan 0.000 0.524 17 Q N 1.114 120.934 119.800 0.033 0.000 2.464 17 Q HA 0.360 4.700 4.340 0.000 0.000 0.256 17 Q C -2.674 173.346 176.000 0.033 0.000 1.020 17 Q CA -1.847 53.974 55.803 0.030 0.000 0.716 17 Q CB 1.831 30.586 28.738 0.028 0.000 1.230 17 Q HN -0.072 nan 8.270 nan 0.000 0.494 18 P HA 0.002 nan 4.420 nan 0.000 0.275 18 P C -0.968 176.351 177.300 0.030 0.000 1.228 18 P CA -0.329 62.789 63.100 0.029 0.000 0.786 18 P CB 0.642 32.355 31.700 0.023 0.000 0.927 19 Q N 1.835 121.655 119.800 0.034 0.000 2.361 19 Q HA 0.079 4.419 4.340 0.000 0.000 0.276 19 Q C -0.480 175.538 176.000 0.031 0.000 1.022 19 Q CA 0.356 56.179 55.803 0.034 0.000 0.898 19 Q CB 0.392 29.151 28.738 0.036 0.000 1.246 19 Q HN 0.293 nan 8.270 nan 0.000 0.410 20 K N 3.391 123.810 120.400 0.032 0.000 2.482 20 K HA 0.310 4.630 4.320 0.000 0.000 0.251 20 K C -1.224 175.399 176.600 0.038 0.000 0.936 20 K CA -0.845 55.461 56.287 0.031 0.000 0.791 20 K CB 1.089 33.606 32.500 0.028 0.000 1.213 20 K HN 0.653 nan 8.250 nan 0.000 0.428 21 N N 3.045 121.768 118.700 0.039 0.000 2.518 21 N HA 0.157 4.897 4.740 0.000 0.000 0.266 21 N C -0.376 175.164 175.510 0.051 0.000 1.196 21 N CA 0.120 53.198 53.050 0.048 0.000 0.947 21 N CB 0.532 39.047 38.487 0.047 0.000 1.098 21 N HN 0.460 nan 8.380 nan 0.000 0.450 22 I N 3.257 123.866 120.570 0.064 0.000 2.312 22 I HA 0.200 4.370 4.170 0.000 0.000 0.291 22 I C -1.631 174.535 176.117 0.082 0.000 1.031 22 I CA -1.692 59.648 61.300 0.066 0.000 1.293 22 I CB 0.632 38.675 38.000 0.072 0.000 1.403 22 I HN 0.285 nan 8.210 nan 0.000 0.484 23 P HA 0.081 nan 4.420 nan 0.000 0.269 23 P C -0.874 176.500 177.300 0.124 0.000 1.209 23 P CA -0.179 62.969 63.100 0.080 0.000 0.776 23 P CB 0.376 32.099 31.700 0.038 0.000 0.876 24 F N 2.092 122.024 119.950 -0.030 0.000 2.391 24 F HA 0.265 4.792 4.527 0.000 0.000 0.359 24 F C 1.376 177.145 175.800 -0.052 0.000 1.122 24 F CA -0.167 57.804 58.000 -0.049 0.000 1.120 24 F CB 1.046 40.007 39.000 -0.065 0.000 1.142 24 F HN 0.370 nan 8.300 nan 0.000 0.483 25 T N 3.031 117.326 114.554 -0.431 0.000 3.037 25 T HA 0.116 4.466 4.350 0.000 0.000 0.251 25 T C 0.659 175.138 174.700 -0.368 0.000 1.079 25 T CA -0.178 61.745 62.100 -0.295 0.000 1.067 25 T CB -0.250 68.490 68.868 -0.213 0.000 0.948 25 T HN 0.377 nan 8.240 nan 0.000 0.496 26 L N 3.258 124.090 121.223 -0.652 0.000 2.667 26 L HA 0.153 4.493 4.340 0.000 0.000 0.278 26 L C 0.582 177.287 176.870 -0.274 0.000 1.217 26 L CA -0.022 54.525 54.840 -0.487 0.000 0.935 26 L CB -0.213 41.512 42.059 -0.556 0.000 1.193 26 L HN 0.251 nan 8.230 nan 0.000 0.493 27 K N 5.191 125.436 120.400 -0.257 0.000 2.473 27 K HA 0.093 4.413 4.320 0.000 0.000 0.277 27 K C 1.119 177.640 176.600 -0.132 0.000 1.052 27 K CA 0.913 57.093 56.287 -0.178 0.000 1.114 27 K CB -0.243 32.145 32.500 -0.187 0.000 0.869 27 K HN 1.021 nan 8.250 nan 0.000 0.481 28 G N 3.094 111.847 108.800 -0.077 0.000 2.166 28 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 28 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 28 G C 0.410 175.306 174.900 -0.007 0.000 0.986 28 G CA 0.315 45.388 45.100 -0.044 0.000 0.683 28 G HN 0.686 nan 8.290 nan 0.000 0.527 29 C N 0.504 119.827 119.300 0.039 0.000 2.863 29 C HA 0.581 5.041 4.460 0.000 0.000 0.284 29 C C 2.317 177.429 174.990 0.203 0.000 1.426 29 C CA 0.117 59.206 59.018 0.119 0.000 1.782 29 C CB -0.264 27.603 27.740 0.212 0.000 2.554 29 C HN 0.740 nan 8.230 nan 0.000 0.566 30 G N 0.457 109.347 108.800 0.150 0.000 2.848 30 G HA2 0.294 4.254 3.960 0.000 0.000 0.208 30 G HA3 0.294 4.254 3.960 0.000 0.000 0.208 30 G C 0.916 175.850 174.900 0.057 0.000 1.152 30 G CA 0.939 46.132 45.100 0.155 0.000 0.789 30 G HN 0.615 nan 8.290 nan 0.000 0.531 31 A N 0.301 123.135 122.820 0.022 0.000 2.855 31 A HA 0.700 5.020 4.320 0.000 0.000 0.301 31 A C 0.005 177.575 177.584 -0.024 0.000 1.076 31 A CA -0.410 51.625 52.037 -0.003 0.000 1.004 31 A CB 0.041 19.043 19.000 0.002 0.000 1.152 31 A HN 0.201 nan 8.150 nan 0.000 0.531 32 L N -0.596 120.591 121.223 -0.059 0.000 2.322 32 L HA 0.453 4.793 4.340 0.000 0.000 0.269 32 L C 0.096 176.912 176.870 -0.091 0.000 1.012 32 L CA -1.107 53.689 54.840 -0.073 0.000 0.815 32 L CB 1.385 43.391 42.059 -0.089 0.000 1.295 32 L HN 0.342 nan 8.230 nan 0.000 0.438 33 D N -0.223 120.149 120.400 -0.047 0.000 2.378 33 D HA -0.110 4.530 4.640 0.000 0.000 0.238 33 D C 0.633 176.928 176.300 -0.008 0.000 1.180 33 D CA 0.325 54.323 54.000 -0.003 0.000 0.895 33 D CB 0.799 41.617 40.800 0.029 0.000 1.192 33 D HN 0.416 nan 8.370 nan 0.000 0.438 34 W N 2.394 123.624 121.300 -0.116 0.000 2.301 34 W HA -0.182 4.478 4.660 0.000 0.000 0.325 34 W C 2.205 178.652 176.519 -0.121 0.000 1.250 34 W CA 2.148 59.414 57.345 -0.132 0.000 1.261 34 W CB -0.678 28.730 29.460 -0.086 0.000 1.157 34 W HN 0.583 nan 8.180 nan 0.000 0.473 35 G N 0.189 109.222 108.800 0.389 0.000 2.476 35 G HA2 -0.393 3.567 3.960 0.000 0.000 0.218 35 G HA3 -0.393 3.567 3.960 0.000 0.000 0.218 35 G C 1.465 176.367 174.900 0.003 0.000 1.164 35 G CA 1.326 46.583 45.100 0.261 0.000 0.768 35 G HN 0.395 nan 8.290 nan 0.000 0.560 36 M N -0.011 119.568 119.600 -0.035 0.000 2.117 36 M HA -0.102 4.378 4.480 0.000 0.000 0.262 36 M C 2.782 178.985 176.300 -0.162 0.000 1.065 36 M CA 1.625 56.882 55.300 -0.073 0.000 1.114 36 M CB -0.110 32.457 32.600 -0.055 0.000 1.361 36 M HN 0.299 nan 8.290 nan 0.000 0.408 37 Q N -1.265 118.333 119.800 -0.337 0.000 2.167 37 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 37 Q C 2.166 177.882 176.000 -0.473 0.000 0.970 37 Q CA 1.722 57.171 55.803 -0.590 0.000 0.855 37 Q CB -0.218 27.805 28.738 -1.191 0.000 0.911 37 Q HN 0.577 nan 8.270 nan 0.000 0.438 38 S N 0.672 116.028 115.700 -0.573 0.000 2.368 38 S HA -0.132 4.338 4.470 0.000 0.000 0.224 38 S C 1.888 176.378 174.600 -0.183 0.000 1.029 38 S CA 0.858 58.748 58.200 -0.516 0.000 0.988 38 S CB 0.047 62.815 63.200 -0.720 0.000 0.838 38 S HN 0.265 nan 8.310 nan 0.000 0.462 39 R N 0.326 120.763 120.500 -0.105 0.000 2.073 39 R HA 0.017 4.357 4.340 0.000 0.000 0.234 39 R C 2.398 178.705 176.300 0.011 0.000 1.134 39 R CA 1.668 57.750 56.100 -0.030 0.000 0.952 39 R CB -0.670 29.622 30.300 -0.014 0.000 0.850 39 R HN 0.422 nan 8.270 nan 0.000 0.433 40 L N 0.275 121.530 121.223 0.053 0.000 2.127 40 L HA -0.180 4.160 4.340 0.000 0.000 0.211 40 L C 2.214 179.234 176.870 0.250 0.000 1.089 40 L CA 1.113 56.074 54.840 0.201 0.000 0.757 40 L CB -0.286 41.934 42.059 0.268 0.000 0.899 40 L HN 0.127 nan 8.230 nan 0.000 0.434 41 S N -0.824 114.980 115.700 0.172 0.000 2.481 41 S HA -0.031 4.439 4.470 0.000 0.000 0.231 41 S C 1.949 176.590 174.600 0.068 0.000 0.996 41 S CA 0.596 58.887 58.200 0.151 0.000 0.942 41 S CB -0.093 63.178 63.200 0.120 0.000 0.768 41 S HN 0.374 nan 8.310 nan 0.000 0.520 42 R N 0.398 120.914 120.500 0.026 0.000 2.153 42 R HA 0.171 4.511 4.340 0.000 0.000 0.218 42 R C 1.768 178.043 176.300 -0.043 0.000 1.072 42 R CA 0.825 56.921 56.100 -0.007 0.000 0.990 42 R CB -0.216 30.075 30.300 -0.017 0.000 0.889 42 R HN 0.411 nan 8.270 nan 0.000 0.452 43 I N -0.466 120.058 120.570 -0.076 0.000 2.385 43 I HA -0.076 4.094 4.170 0.000 0.000 0.244 43 I C 0.138 176.028 176.117 -0.378 0.000 1.089 43 I CA 0.682 61.815 61.300 -0.278 0.000 1.410 43 I CB 0.162 37.901 38.000 -0.435 0.000 1.117 43 I HN -0.102 nan 8.210 nan 0.000 0.429 44 F N 2.164 122.125 119.950 0.018 0.000 2.361 44 F HA 0.244 4.771 4.527 -0.000 0.000 0.364 44 F C 0.661 176.466 175.800 0.008 0.000 1.120 44 F CA -0.897 57.111 58.000 0.014 0.000 1.102 44 F CB -0.044 38.945 39.000 -0.019 0.000 1.183 44 F HN -0.002 nan 8.300 nan 0.000 0.476 45 N N 5.642 124.444 118.700 0.170 0.000 2.301 45 N HA -0.058 4.682 4.740 0.000 0.000 0.267 45 N C -1.800 173.750 175.510 0.065 0.000 1.304 45 N CA -0.683 52.417 53.050 0.083 0.000 0.851 45 N CB 1.186 39.689 38.487 0.028 0.000 1.070 45 N HN 0.229 nan 8.380 nan 0.000 0.483 46 P HA -0.102 nan 4.420 nan 0.000 0.218 46 P C 1.049 178.328 177.300 -0.035 0.000 1.149 46 P CA 1.185 64.268 63.100 -0.027 0.000 0.817 46 P CB 0.313 32.008 31.700 -0.009 0.000 0.785 47 K N -0.382 120.013 120.400 -0.008 0.000 2.002 47 K HA -0.087 4.233 4.320 0.000 0.000 0.209 47 K C 2.012 178.616 176.600 0.006 0.000 1.048 47 K CA 2.309 58.595 56.287 -0.002 0.000 0.930 47 K CB -1.749 30.755 32.500 0.007 0.000 0.714 47 K HN 0.329 nan 8.250 nan 0.000 0.438 48 T N -3.421 111.156 114.554 0.038 0.000 3.014 48 T HA 0.222 4.572 4.350 0.000 0.000 0.250 48 T C 1.377 176.098 174.700 0.035 0.000 1.060 48 T CA 0.742 62.880 62.100 0.063 0.000 1.040 48 T CB 0.280 69.253 68.868 0.175 0.000 0.971 48 T HN 0.357 nan 8.240 nan 0.000 0.497 49 G N 1.421 110.241 108.800 0.034 0.000 2.153 49 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 49 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 49 G C -0.109 174.845 174.900 0.090 0.000 0.994 49 G CA 0.612 45.709 45.100 -0.005 0.000 0.698 49 G HN 0.737 nan 8.290 nan 0.000 0.521 50 K N -1.203 119.308 120.400 0.186 0.000 2.395 50 K HA 0.818 5.138 4.320 0.000 0.000 0.245 50 K C -0.603 176.131 176.600 0.223 0.000 1.017 50 K CA -0.538 55.857 56.287 0.181 0.000 0.852 50 K CB 2.192 34.646 32.500 -0.076 0.000 1.311 50 K HN 0.093 nan 8.250 nan 0.000 0.452 51 T N 0.197 114.784 114.554 0.055 0.000 2.933 51 T HA 0.442 4.792 4.350 0.000 0.000 0.305 51 T C -1.763 172.889 174.700 -0.081 0.000 1.092 51 T CA -0.610 61.470 62.100 -0.034 0.000 1.008 51 T CB 1.277 69.957 68.868 -0.314 0.000 1.102 51 T HN 0.191 nan 8.240 nan 0.000 0.469 52 V N 5.602 125.520 119.914 0.006 0.000 2.378 52 V HA 0.576 4.696 4.120 0.000 0.000 0.288 52 V C -0.056 176.058 176.094 0.034 0.000 1.016 52 V CA -0.710 61.599 62.300 0.015 0.000 0.840 52 V CB 1.321 33.189 31.823 0.076 0.000 0.994 52 V HN 0.907 nan 8.190 nan 0.000 0.431 53 M N 5.831 125.445 119.600 0.023 0.000 2.311 53 M HA 0.625 5.105 4.480 0.000 0.000 0.325 53 M C -1.568 174.803 176.300 0.117 0.000 1.061 53 M CA -0.938 54.386 55.300 0.040 0.000 0.957 53 M CB 1.736 34.326 32.600 -0.018 0.000 1.646 53 M HN 0.592 nan 8.290 nan 0.000 0.434 54 L N 5.385 126.724 121.223 0.194 0.000 2.255 54 L HA 0.710 5.050 4.340 0.000 0.000 0.289 54 L C -0.836 176.283 176.870 0.415 0.000 1.046 54 L CA 0.076 55.108 54.840 0.320 0.000 0.816 54 L CB 0.905 43.194 42.059 0.383 0.000 1.197 54 L HN 0.764 nan 8.230 nan 0.000 0.427 55 A N 5.488 128.555 122.820 0.412 0.000 2.274 55 A HA 0.641 4.961 4.320 0.000 0.000 0.309 55 A C -0.515 177.482 177.584 0.689 0.000 1.226 55 A CA -0.426 51.832 52.037 0.368 0.000 0.853 55 A CB -0.110 19.025 19.000 0.226 0.000 1.146 55 A HN 0.822 nan 8.150 nan 0.000 0.518 56 F N 1.063 121.211 119.950 0.329 0.000 2.605 56 F HA 0.285 4.812 4.527 -0.000 0.000 0.391 56 F C 0.224 176.206 175.800 0.304 0.000 1.429 56 F CA -0.851 57.359 58.000 0.351 0.000 1.138 56 F CB 0.447 39.512 39.000 0.108 0.000 1.198 56 F HN 0.417 nan 8.300 nan 0.000 0.516 57 D N -0.931 119.564 120.400 0.158 0.000 2.349 57 D HA -0.078 4.562 4.640 0.000 0.000 0.214 57 D C 1.219 177.710 176.300 0.318 0.000 1.063 57 D CA 0.172 54.252 54.000 0.134 0.000 0.847 57 D CB -0.780 40.044 40.800 0.039 0.000 0.933 57 D HN 0.563 nan 8.370 nan 0.000 0.513 58 H N 0.851 120.043 119.070 0.203 0.000 2.492 58 H HA -0.064 4.492 4.556 -0.000 0.000 0.296 58 H C 2.092 177.342 175.328 -0.130 0.000 1.095 58 H CA 1.208 57.304 56.048 0.081 0.000 1.281 58 H CB -0.122 29.691 29.762 0.085 0.000 1.374 58 H HN 0.356 nan 8.280 nan 0.000 0.545 59 G N 1.217 110.091 108.800 0.123 0.000 2.470 59 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 59 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 59 G C 1.530 176.450 174.900 0.034 0.000 1.121 59 G CA 0.679 45.796 45.100 0.027 0.000 0.766 59 G HN 0.642 nan 8.290 nan 0.000 0.553 60 Y N 0.789 121.143 120.300 0.090 0.000 2.333 60 Y HA 0.047 4.597 4.550 0.000 0.000 0.290 60 Y C 1.796 177.836 175.900 0.233 0.000 1.144 60 Y CA 1.116 59.306 58.100 0.150 0.000 1.228 60 Y CB -0.512 38.048 38.460 0.167 0.000 0.985 60 Y HN 0.286 nan 8.280 nan 0.000 0.542 61 F N -1.512 118.172 119.950 -0.444 0.000 2.798 61 F HA 0.452 4.979 4.527 -0.000 0.000 0.328 61 F C 1.148 176.857 175.800 -0.150 0.000 1.098 61 F CA -0.479 57.356 58.000 -0.275 0.000 1.172 61 F CB -0.069 38.690 39.000 -0.401 0.000 1.072 61 F HN -0.035 nan 8.300 nan 0.000 0.555 62 Q N 1.344 120.736 119.800 -0.680 0.000 2.280 62 Q HA 0.404 4.744 4.340 0.000 0.000 0.228 62 Q C 1.233 177.102 176.000 -0.218 0.000 0.857 62 Q CA 0.211 55.706 55.803 -0.512 0.000 0.939 62 Q CB 1.302 29.658 28.738 -0.637 0.000 1.114 62 Q HN 0.577 nan 8.270 nan 0.000 0.514 63 G N 2.345 111.061 108.800 -0.141 0.000 2.601 63 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 63 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 63 G C -2.586 172.278 174.900 -0.061 0.000 1.294 63 G CA -0.754 44.307 45.100 -0.065 0.000 0.912 63 G HN 0.121 nan 8.290 nan 0.000 0.574 64 P HA 0.397 nan 4.420 nan 0.000 0.273 64 P C 0.080 177.352 177.300 -0.046 0.000 1.428 64 P CA 0.384 63.462 63.100 -0.037 0.000 0.995 64 P CB 0.973 32.658 31.700 -0.026 0.000 1.286 65 T N 2.317 116.836 114.554 -0.057 0.000 2.918 65 T HA 0.234 4.584 4.350 0.000 0.000 0.283 65 T C 0.083 174.764 174.700 -0.031 0.000 1.001 65 T CA -0.255 61.817 62.100 -0.046 0.000 1.041 65 T CB 0.134 68.972 68.868 -0.049 0.000 1.028 65 T HN 0.158 nan 8.240 nan 0.000 0.511 66 T N 3.098 117.658 114.554 0.009 0.000 2.792 66 T HA 0.404 4.754 4.350 0.000 0.000 0.286 66 T C 1.401 176.155 174.700 0.090 0.000 0.970 66 T CA 0.924 63.045 62.100 0.035 0.000 1.187 66 T CB -0.128 68.768 68.868 0.046 0.000 0.915 66 T HN 1.078 nan 8.240 nan 0.000 0.529 67 G N 2.864 111.686 108.800 0.037 0.000 2.254 67 G HA2 -0.205 3.755 3.960 0.000 0.000 0.225 67 G HA3 -0.205 3.755 3.960 0.000 0.000 0.225 67 G C 0.556 175.327 174.900 -0.215 0.000 1.003 67 G CA -0.133 44.995 45.100 0.047 0.000 0.622 67 G HN 0.649 nan 8.290 nan 0.000 0.507 68 L N 0.694 121.765 121.223 -0.253 0.000 2.910 68 L HA 0.368 4.708 4.340 0.000 0.000 0.252 68 L C 1.868 178.656 176.870 -0.138 0.000 1.195 68 L CA 0.078 54.743 54.840 -0.291 0.000 1.003 68 L CB 0.548 42.409 42.059 -0.330 0.000 1.328 68 L HN 0.127 nan 8.230 nan 0.000 0.540 69 E N 0.682 120.823 120.200 -0.098 0.000 2.110 69 E HA -0.060 4.290 4.350 0.000 0.000 0.193 69 E C 0.494 177.062 176.600 -0.054 0.000 0.988 69 E CA 1.006 57.371 56.400 -0.059 0.000 0.804 69 E CB 0.160 29.834 29.700 -0.043 0.000 0.745 69 E HN 0.103 nan 8.360 nan 0.000 0.458 70 R N 0.746 121.202 120.500 -0.074 0.000 2.513 70 R HA 0.212 4.553 4.340 0.000 0.000 0.283 70 R C 0.357 176.599 176.300 -0.096 0.000 1.535 70 R CA -0.179 55.882 56.100 -0.065 0.000 1.315 70 R CB 0.482 30.748 30.300 -0.057 0.000 1.163 70 R HN 0.106 nan 8.270 nan 0.000 0.573 71 I N 1.280 121.802 120.570 -0.081 0.000 2.286 71 I HA -0.270 3.900 4.170 0.000 0.000 0.248 71 I C 1.825 177.863 176.117 -0.132 0.000 1.115 71 I CA 1.531 62.759 61.300 -0.120 0.000 1.392 71 I CB -0.463 37.540 38.000 0.004 0.000 1.065 71 I HN 0.436 nan 8.210 nan 0.000 0.418 72 D N 0.788 121.152 120.400 -0.061 0.000 2.264 72 D HA -0.171 4.469 4.640 0.000 0.000 0.208 72 D C 1.966 178.209 176.300 -0.095 0.000 0.966 72 D CA 1.229 55.200 54.000 -0.048 0.000 0.864 72 D CB -0.220 40.575 40.800 -0.007 0.000 0.933 72 D HN 0.397 nan 8.370 nan 0.000 0.499 73 I N -0.560 119.945 120.570 -0.108 0.000 3.194 73 I HA 0.007 4.177 4.170 0.000 0.000 0.271 73 I C 2.023 178.056 176.117 -0.140 0.000 1.150 73 I CA 0.075 61.313 61.300 -0.104 0.000 1.440 73 I CB -0.025 37.932 38.000 -0.072 0.000 1.276 73 I HN -0.139 nan 8.210 nan 0.000 0.457 74 N N 0.777 119.385 118.700 -0.153 0.000 2.207 74 N HA -0.011 4.729 4.740 0.000 0.000 0.182 74 N C 1.643 177.020 175.510 -0.221 0.000 1.020 74 N CA 1.304 54.262 53.050 -0.154 0.000 0.858 74 N CB 0.290 38.696 38.487 -0.134 0.000 0.991 74 N HN 0.091 nan 8.380 nan 0.000 0.427 75 I N 0.031 120.397 120.570 -0.339 0.000 2.927 75 I HA 0.186 4.356 4.170 0.000 0.000 0.268 75 I C 2.119 177.711 176.117 -0.875 0.000 1.153 75 I CA 0.447 61.441 61.300 -0.510 0.000 1.459 75 I CB -1.569 36.059 38.000 -0.620 0.000 1.149 75 I HN 0.031 nan 8.210 nan 0.000 0.443 76 A N 2.213 124.482 122.820 -0.918 0.000 1.958 76 A HA -0.162 4.158 4.320 0.000 0.000 0.221 76 A C -0.105 177.010 177.584 -0.782 0.000 1.178 76 A CA 2.021 53.336 52.037 -1.203 0.000 0.642 76 A CB -2.051 16.675 19.000 -0.457 0.000 0.816 76 A HN 0.303 nan 8.150 nan 0.000 0.453 77 P HA 0.004 nan 4.420 nan 0.000 0.233 77 P C 1.003 178.244 177.300 -0.098 0.000 1.167 77 P CA 0.556 63.542 63.100 -0.190 0.000 0.770 77 P CB -0.016 31.621 31.700 -0.105 0.000 0.837 78 L N -3.280 117.822 121.223 -0.203 0.000 2.375 78 L HA 0.023 4.363 4.340 0.000 0.000 0.215 78 L C 1.837 178.782 176.870 0.125 0.000 1.108 78 L CA 0.403 55.257 54.840 0.023 0.000 0.830 78 L CB -0.791 41.261 42.059 -0.013 0.000 0.959 78 L HN -0.096 nan 8.230 nan 0.000 0.457 79 F N 1.738 121.695 119.950 0.012 0.000 2.091 79 F HA -0.283 4.244 4.527 0.000 0.000 0.299 79 F C 2.647 178.437 175.800 -0.016 0.000 1.103 79 F CA 1.625 59.630 58.000 0.010 0.000 1.228 79 F CB -1.075 37.923 39.000 -0.003 0.000 0.984 79 F HN 0.321 nan 8.300 nan 0.000 0.477 80 E N -0.700 119.549 120.200 0.083 0.000 2.333 80 E HA -0.217 4.133 4.350 0.000 0.000 0.198 80 E C 1.308 177.762 176.600 -0.243 0.000 1.007 80 E CA 1.571 57.899 56.400 -0.121 0.000 0.845 80 E CB -0.659 28.892 29.700 -0.247 0.000 0.766 80 E HN 0.518 nan 8.360 nan 0.000 0.507 81 H N 0.326 119.459 119.070 0.106 0.000 2.539 81 H HA 0.392 4.948 4.556 0.000 0.000 0.269 81 H C 0.466 175.859 175.328 0.108 0.000 0.980 81 H CA 0.503 56.607 56.048 0.094 0.000 1.152 81 H CB 0.398 30.209 29.762 0.082 0.000 1.407 81 H HN 0.237 nan 8.280 nan 0.000 0.564 82 A N 0.644 123.581 122.820 0.195 0.000 2.306 82 A HA 0.227 4.547 4.320 0.000 0.000 0.330 82 A C 0.568 178.220 177.584 0.114 0.000 1.146 82 A CA -0.593 51.546 52.037 0.171 0.000 0.827 82 A CB 1.128 20.252 19.000 0.205 0.000 1.178 82 A HN -0.007 nan 8.150 nan 0.000 0.490 83 D N -0.518 119.940 120.400 0.097 0.000 2.123 83 D HA 0.062 4.702 4.640 0.000 0.000 0.200 83 D C 0.534 176.844 176.300 0.016 0.000 0.976 83 D CA 2.094 56.125 54.000 0.052 0.000 0.831 83 D CB 0.262 41.101 40.800 0.065 0.000 0.974 83 D HN 0.436 nan 8.370 nan 0.000 0.469 84 V N 0.168 120.093 119.914 0.019 0.000 2.932 84 V HA 0.376 4.496 4.120 0.000 0.000 0.307 84 V C -1.633 174.482 176.094 0.035 0.000 1.147 84 V CA -0.905 61.388 62.300 -0.013 0.000 0.951 84 V CB 1.977 33.748 31.823 -0.086 0.000 1.031 84 V HN -0.093 nan 8.190 nan 0.000 0.426 85 L N 5.896 127.130 121.223 0.019 0.000 2.343 85 L HA 0.661 5.001 4.340 0.000 0.000 0.275 85 L C -0.182 176.648 176.870 -0.066 0.000 1.056 85 L CA -0.504 54.380 54.840 0.072 0.000 0.804 85 L CB 1.702 43.784 42.059 0.038 0.000 1.203 85 L HN 0.810 nan 8.230 nan 0.000 0.440 86 M N 4.653 124.166 119.600 -0.146 0.000 2.142 86 M HA 0.589 5.069 4.480 0.000 0.000 0.299 86 M C -0.839 175.111 176.300 -0.584 0.000 0.960 86 M CA -0.191 54.950 55.300 -0.266 0.000 0.920 86 M CB 1.278 33.797 32.600 -0.136 0.000 1.541 86 M HN 0.923 nan 8.290 nan 0.000 0.429 87 C N 0.337 119.335 119.300 -0.502 0.000 3.266 87 C HA 0.880 5.340 4.460 0.000 0.000 0.369 87 C C 0.150 174.990 174.990 -0.249 0.000 1.580 87 C CA -0.116 58.590 59.018 -0.520 0.000 1.165 87 C CB 1.292 28.520 27.740 -0.854 0.000 1.835 87 C HN 0.961 nan 8.230 nan 0.000 0.433 88 T N -1.267 113.198 114.554 -0.148 0.000 2.902 88 T HA 0.464 4.814 4.350 0.000 0.000 0.280 88 T C 1.081 175.747 174.700 -0.057 0.000 0.992 88 T CA 0.012 62.063 62.100 -0.081 0.000 1.015 88 T CB 0.951 69.814 68.868 -0.009 0.000 1.044 88 T HN 1.149 nan 8.240 nan 0.000 0.520 89 R N 0.481 120.954 120.500 -0.046 0.000 2.189 89 R HA 0.079 4.419 4.340 0.000 0.000 0.223 89 R C 2.124 178.422 176.300 -0.003 0.000 1.092 89 R CA 1.264 57.346 56.100 -0.029 0.000 0.989 89 R CB -1.031 29.252 30.300 -0.028 0.000 0.876 89 R HN 0.706 nan 8.270 nan 0.000 0.457 90 G N 1.687 110.494 108.800 0.012 0.000 2.394 90 G HA2 -0.104 3.856 3.960 0.000 0.000 0.214 90 G HA3 -0.104 3.856 3.960 0.000 0.000 0.214 90 G C 1.430 176.358 174.900 0.046 0.000 1.176 90 G CA 0.329 45.447 45.100 0.031 0.000 0.786 90 G HN 0.132 nan 8.290 nan 0.000 0.533 91 I N 0.471 121.078 120.570 0.061 0.000 2.315 91 I HA -0.010 4.160 4.170 0.000 0.000 0.248 91 I C 2.587 178.767 176.117 0.104 0.000 1.117 91 I CA 0.554 61.918 61.300 0.106 0.000 1.404 91 I CB -0.818 37.278 38.000 0.160 0.000 1.071 91 I HN 0.112 nan 8.210 nan 0.000 0.419 92 L N 0.974 122.226 121.223 0.049 0.000 1.994 92 L HA -0.150 4.190 4.340 0.000 0.000 0.208 92 L C 2.717 179.603 176.870 0.027 0.000 1.071 92 L CA 1.846 56.700 54.840 0.023 0.000 0.745 92 L CB -0.547 41.496 42.059 -0.026 0.000 0.892 92 L HN 0.081 nan 8.230 nan 0.000 0.431 93 R N -1.005 119.508 120.500 0.022 0.000 2.090 93 R HA -0.079 4.261 4.340 0.000 0.000 0.228 93 R C 2.390 178.710 176.300 0.033 0.000 1.110 93 R CA 1.372 57.484 56.100 0.020 0.000 0.973 93 R CB -0.301 30.008 30.300 0.013 0.000 0.869 93 R HN 0.635 nan 8.270 nan 0.000 0.440 94 S N -0.026 115.701 115.700 0.045 0.000 2.362 94 S HA -0.062 4.408 4.470 0.000 0.000 0.221 94 S C 1.821 176.458 174.600 0.062 0.000 1.032 94 S CA 1.017 59.246 58.200 0.048 0.000 0.973 94 S CB 0.030 63.260 63.200 0.049 0.000 0.849 94 S HN 0.222 nan 8.310 nan 0.000 0.465 95 V N -1.730 118.238 119.914 0.090 0.000 3.382 95 V HA 0.552 4.672 4.120 0.000 0.000 0.296 95 V C -0.108 176.091 176.094 0.176 0.000 1.529 95 V CA -0.566 61.803 62.300 0.115 0.000 1.048 95 V CB 0.325 32.216 31.823 0.113 0.000 0.878 95 V HN 0.237 nan 8.190 nan 0.000 0.442 96 V N 3.816 123.817 119.914 0.146 0.000 2.334 96 V HA 0.433 4.553 4.120 0.000 0.000 0.267 96 V C -2.251 173.879 176.094 0.059 0.000 1.040 96 V CA -1.546 60.818 62.300 0.107 0.000 0.866 96 V CB 0.888 32.683 31.823 -0.047 0.000 1.019 96 V HN 0.348 nan 8.190 nan 0.000 0.468 97 P HA 0.115 nan 4.420 nan 0.000 0.263 97 P C -1.822 175.491 177.300 0.021 0.000 1.195 97 P CA -1.094 62.046 63.100 0.067 0.000 0.762 97 P CB 0.253 32.011 31.700 0.097 0.000 0.799 98 P HA -0.192 nan 4.420 nan 0.000 0.219 98 P C 1.018 178.317 177.300 -0.002 0.000 1.146 98 P CA 1.316 64.412 63.100 -0.006 0.000 0.808 98 P CB -0.239 31.461 31.700 -0.001 0.000 0.779 99 A N -0.386 122.442 122.820 0.013 0.000 2.178 99 A HA -0.107 4.213 4.320 0.000 0.000 0.218 99 A C 2.123 179.719 177.584 0.020 0.000 1.157 99 A CA 1.652 53.699 52.037 0.017 0.000 0.689 99 A CB -1.725 17.289 19.000 0.023 0.000 0.787 99 A HN 0.180 nan 8.150 nan 0.000 0.465 100 T N 0.391 114.957 114.554 0.021 0.000 2.778 100 T HA -0.200 4.150 4.350 0.000 0.000 0.269 100 T C 1.102 175.803 174.700 0.002 0.000 1.050 100 T CA 1.409 63.524 62.100 0.026 0.000 1.137 100 T CB -0.454 68.391 68.868 -0.039 0.000 0.860 100 T HN 0.719 nan 8.240 nan 0.000 0.468 101 N N 0.892 119.583 118.700 -0.014 0.000 2.714 101 N HA -0.166 4.574 4.740 0.000 0.000 0.253 101 N C -0.679 174.821 175.510 -0.017 0.000 1.024 101 N CA 0.423 53.465 53.050 -0.012 0.000 0.726 101 N CB -0.689 37.797 38.487 -0.001 0.000 0.908 101 N HN 0.243 nan 8.380 nan 0.000 0.542 102 R N 0.375 120.853 120.500 -0.036 0.000 2.628 102 R HA 0.605 4.945 4.340 0.000 0.000 0.288 102 R C -2.414 173.856 176.300 -0.049 0.000 0.980 102 R CA -1.916 54.163 56.100 -0.035 0.000 0.891 102 R CB 1.043 31.322 30.300 -0.035 0.000 1.188 102 R HN 0.021 nan 8.270 nan 0.000 0.450 103 P HA 0.010 nan 4.420 nan 0.000 0.266 103 P C -0.870 176.391 177.300 -0.066 0.000 1.195 103 P CA -0.233 62.838 63.100 -0.050 0.000 0.768 103 P CB 0.535 32.203 31.700 -0.053 0.000 0.838 104 V N 1.231 121.102 119.914 -0.073 0.000 2.604 104 V HA 0.570 4.690 4.120 0.000 0.000 0.305 104 V C -0.614 175.424 176.094 -0.093 0.000 1.043 104 V CA -0.891 61.354 62.300 -0.092 0.000 0.888 104 V CB 2.239 33.999 31.823 -0.105 0.000 0.995 104 V HN 0.173 nan 8.190 nan 0.000 0.429 105 V N 6.283 126.131 119.914 -0.109 0.000 2.347 105 V HA 0.433 4.553 4.120 0.000 0.000 0.280 105 V C 0.126 176.144 176.094 -0.127 0.000 1.021 105 V CA -0.397 61.839 62.300 -0.106 0.000 0.847 105 V CB 1.224 32.983 31.823 -0.105 0.000 0.990 105 V HN 0.828 nan 8.190 nan 0.000 0.444 106 L N 4.855 126.010 121.223 -0.113 0.000 2.305 106 L HA 0.515 4.855 4.340 0.000 0.000 0.281 106 L C 0.589 177.373 176.870 -0.143 0.000 1.085 106 L CA -0.633 54.131 54.840 -0.127 0.000 0.813 106 L CB 1.084 43.083 42.059 -0.100 0.000 1.157 106 L HN 0.603 nan 8.230 nan 0.000 0.436 107 R N 3.411 123.805 120.500 -0.176 0.000 2.421 107 R HA 0.217 4.557 4.340 0.000 0.000 0.305 107 R C 0.084 176.251 176.300 -0.222 0.000 1.039 107 R CA 0.516 56.474 56.100 -0.237 0.000 1.003 107 R CB 0.750 30.863 30.300 -0.312 0.000 0.959 107 R HN 0.686 nan 8.270 nan 0.000 0.427 108 A N 3.284 125.979 122.820 -0.209 0.000 2.589 108 A HA 0.269 4.589 4.320 0.000 0.000 0.283 108 A C -0.408 177.083 177.584 -0.155 0.000 1.187 108 A CA 0.128 52.073 52.037 -0.154 0.000 0.957 108 A CB -0.081 18.855 19.000 -0.106 0.000 1.175 108 A HN 0.785 nan 8.150 nan 0.000 0.532 109 S N -1.785 113.772 115.700 -0.238 0.000 2.671 109 S HA 0.952 5.422 4.470 0.000 0.000 0.299 109 S C 0.083 174.549 174.600 -0.225 0.000 1.116 109 S CA -0.163 57.933 58.200 -0.174 0.000 0.912 109 S CB 1.947 65.079 63.200 -0.115 0.000 1.130 109 S HN 1.547 nan 8.310 nan 0.000 0.501 110 G N -0.645 108.150 108.800 -0.008 0.000 2.399 110 G HA2 0.608 4.568 3.960 0.000 0.000 0.256 110 G HA3 0.608 4.568 3.960 0.000 0.000 0.256 110 G C 0.072 175.058 174.900 0.143 0.000 1.236 110 G CA 0.324 45.533 45.100 0.183 0.000 0.914 110 G HN 2.114 nan 8.290 nan 0.000 0.482 111 A N -1.121 121.789 122.820 0.149 0.000 3.172 111 A HA -0.132 4.188 4.320 0.000 0.000 0.263 111 A C 0.617 178.234 177.584 0.055 0.000 1.215 111 A CA 2.124 54.208 52.037 0.078 0.000 1.065 111 A CB -2.538 16.478 19.000 0.027 0.000 1.148 111 A HN 2.452 nan 8.150 nan 0.000 0.904 112 N N 0.189 118.948 118.700 0.099 0.000 2.530 112 N HA 0.815 5.555 4.740 0.000 0.000 0.283 112 N C -0.185 175.404 175.510 0.132 0.000 1.238 112 N CA 0.187 53.271 53.050 0.057 0.000 0.971 112 N CB 1.358 39.839 38.487 -0.010 0.000 1.195 112 N HN 1.368 nan 8.380 nan 0.000 0.583 113 S N -2.317 113.460 115.700 0.129 0.000 2.636 113 S HA 0.316 4.786 4.470 0.000 0.000 0.268 113 S C 0.751 175.465 174.600 0.191 0.000 1.159 113 S CA -0.706 57.606 58.200 0.187 0.000 0.815 113 S CB -0.143 63.117 63.200 0.101 0.000 1.130 113 S HN 0.645 nan 8.310 nan 0.000 0.471 114 I N -0.808 119.865 120.570 0.171 0.000 3.001 114 I HA 0.189 4.359 4.170 0.000 0.000 0.268 114 I C 1.160 177.325 176.117 0.079 0.000 1.267 114 I CA 0.756 62.139 61.300 0.138 0.000 1.472 114 I CB -0.564 37.475 38.000 0.065 0.000 1.089 114 I HN 0.516 nan 8.210 nan 0.000 0.468 115 L N 1.120 122.379 121.223 0.060 0.000 2.591 115 L HA 0.431 4.771 4.340 0.000 0.000 0.228 115 L C 1.033 177.926 176.870 0.038 0.000 1.133 115 L CA 0.006 54.870 54.840 0.041 0.000 0.880 115 L CB -0.370 41.708 42.059 0.031 0.000 1.033 115 L HN 0.441 nan 8.230 nan 0.000 0.450 116 A N -0.386 122.460 122.820 0.044 0.000 2.566 116 A HA 0.488 4.808 4.320 0.000 0.000 0.291 116 A C -0.962 176.639 177.584 0.028 0.000 1.278 116 A CA -0.500 51.557 52.037 0.033 0.000 0.711 116 A CB 0.783 19.797 19.000 0.024 0.000 1.332 116 A HN 0.019 nan 8.150 nan 0.000 0.478 117 E N -0.241 119.977 120.200 0.029 0.000 2.417 117 E HA 0.168 4.518 4.350 0.000 0.000 0.261 117 E C 0.486 177.059 176.600 -0.045 0.000 1.000 117 E CA -0.063 56.354 56.400 0.028 0.000 0.919 117 E CB 0.518 30.297 29.700 0.132 0.000 0.955 117 E HN 0.556 nan 8.360 nan 0.000 0.455 118 L N 3.991 125.157 121.223 -0.096 0.000 2.093 118 L HA -0.127 4.213 4.340 0.000 0.000 0.208 118 L C 1.937 178.522 176.870 -0.474 0.000 1.085 118 L CA 2.271 56.986 54.840 -0.209 0.000 0.755 118 L CB -0.511 41.447 42.059 -0.167 0.000 0.904 118 L HN 0.738 nan 8.230 nan 0.000 0.435 119 S N -1.553 113.788 115.700 -0.599 0.000 2.607 119 S HA -0.032 4.438 4.470 0.000 0.000 0.224 119 S C 1.194 175.600 174.600 -0.323 0.000 0.969 119 S CA 0.164 57.769 58.200 -0.991 0.000 0.927 119 S CB -0.851 61.965 63.200 -0.641 0.000 0.772 119 S HN 0.464 nan 8.310 nan 0.000 0.533 120 N N 2.989 121.525 118.700 -0.273 0.000 3.178 120 N HA 0.148 4.888 4.740 0.000 0.000 0.300 120 N C -0.758 174.603 175.510 -0.248 0.000 1.242 120 N CA 0.051 52.803 53.050 -0.496 0.000 1.192 120 N CB -0.319 37.791 38.487 -0.627 0.000 1.463 120 N HN 0.553 nan 8.380 nan 0.000 0.539 121 E N 0.064 120.206 120.200 -0.097 0.000 2.214 121 E HA 0.643 4.993 4.350 0.000 0.000 0.274 121 E C -0.748 175.848 176.600 -0.007 0.000 0.977 121 E CA -0.856 55.553 56.400 0.015 0.000 0.827 121 E CB 1.562 31.355 29.700 0.156 0.000 1.130 121 E HN 0.439 nan 8.360 nan 0.000 0.394 122 A N 1.808 124.626 122.820 -0.003 0.000 2.387 122 A HA 0.524 4.844 4.320 0.000 0.000 0.298 122 A C -0.607 176.970 177.584 -0.012 0.000 1.165 122 A CA -0.682 51.349 52.037 -0.010 0.000 0.814 122 A CB 1.039 20.029 19.000 -0.018 0.000 1.357 122 A HN 0.390 nan 8.150 nan 0.000 0.443 123 V N 0.750 120.653 119.914 -0.019 0.000 2.585 123 V HA 0.327 4.447 4.120 0.000 0.000 0.296 123 V C 1.206 177.281 176.094 -0.032 0.000 1.035 123 V CA 1.083 63.364 62.300 -0.032 0.000 1.084 123 V CB 0.888 32.693 31.823 -0.030 0.000 0.953 123 V HN 1.143 nan 8.190 nan 0.000 0.483 124 A N 5.583 128.373 122.820 -0.049 0.000 2.431 124 A HA 0.599 4.919 4.320 0.000 0.000 0.239 124 A C 0.050 177.611 177.584 -0.040 0.000 1.230 124 A CA 0.138 52.151 52.037 -0.041 0.000 0.928 124 A CB 0.073 19.040 19.000 -0.056 0.000 1.006 124 A HN 0.893 nan 8.150 nan 0.000 0.520 125 L N -2.807 118.390 121.223 -0.045 0.000 2.506 125 L HA 0.725 5.065 4.340 0.000 0.000 0.257 125 L C -0.402 176.449 176.870 -0.032 0.000 0.964 125 L CA -0.937 53.881 54.840 -0.036 0.000 0.836 125 L CB 0.995 43.028 42.059 -0.044 0.000 1.384 125 L HN 0.085 nan 8.230 nan 0.000 0.410 126 S N 1.550 117.236 115.700 -0.024 0.000 2.584 126 S HA 0.383 4.853 4.470 0.000 0.000 0.273 126 S C 1.090 175.677 174.600 -0.023 0.000 1.311 126 S CA -0.265 57.922 58.200 -0.021 0.000 1.034 126 S CB 0.958 64.149 63.200 -0.015 0.000 0.939 126 S HN 0.891 nan 8.310 nan 0.000 0.513 127 M N 1.703 121.290 119.600 -0.021 0.000 2.144 127 M HA -0.110 4.370 4.480 0.000 0.000 0.260 127 M C 1.478 177.768 176.300 -0.017 0.000 1.067 127 M CA 1.917 57.205 55.300 -0.020 0.000 1.095 127 M CB -1.420 31.169 32.600 -0.017 0.000 1.365 127 M HN 0.992 nan 8.290 nan 0.000 0.406 128 D N -0.321 120.071 120.400 -0.014 0.000 2.154 128 D HA -0.263 4.377 4.640 0.000 0.000 0.190 128 D C 1.604 177.897 176.300 -0.012 0.000 1.003 128 D CA 2.172 56.165 54.000 -0.011 0.000 0.849 128 D CB -0.309 40.485 40.800 -0.010 0.000 0.942 128 D HN 0.520 nan 8.370 nan 0.000 0.446 129 D N -1.376 119.015 120.400 -0.015 0.000 2.194 129 D HA 0.076 4.716 4.640 0.000 0.000 0.204 129 D C 1.886 178.173 176.300 -0.021 0.000 0.964 129 D CA 1.155 55.145 54.000 -0.016 0.000 0.846 129 D CB -0.302 40.487 40.800 -0.017 0.000 0.962 129 D HN 0.292 nan 8.370 nan 0.000 0.490 130 A N -0.192 122.613 122.820 -0.025 0.000 1.933 130 A HA -0.109 4.211 4.320 0.000 0.000 0.218 130 A C 2.420 179.991 177.584 -0.023 0.000 1.175 130 A CA 1.257 53.276 52.037 -0.029 0.000 0.628 130 A CB -0.670 18.310 19.000 -0.033 0.000 0.814 130 A HN 0.184 nan 8.150 nan 0.000 0.444 131 V N -0.101 119.803 119.914 -0.017 0.000 2.358 131 V HA -0.213 3.907 4.120 0.000 0.000 0.246 131 V C 2.623 178.712 176.094 -0.010 0.000 1.047 131 V CA 2.135 64.429 62.300 -0.010 0.000 1.035 131 V CB -0.745 31.074 31.823 -0.007 0.000 0.658 131 V HN 0.678 nan 8.190 nan 0.000 0.452 132 R N -0.060 120.434 120.500 -0.011 0.000 2.105 132 R HA -0.117 4.223 4.340 0.000 0.000 0.239 132 R C 1.927 178.220 176.300 -0.011 0.000 1.135 132 R CA 1.535 57.629 56.100 -0.009 0.000 0.967 132 R CB -0.200 30.094 30.300 -0.009 0.000 0.861 132 R HN 0.457 nan 8.270 nan 0.000 0.442 133 L N 0.815 122.028 121.223 -0.016 0.000 2.591 133 L HA 0.058 4.398 4.340 0.000 0.000 0.228 133 L C 0.327 177.184 176.870 -0.022 0.000 1.133 133 L CA -0.027 54.800 54.840 -0.021 0.000 0.880 133 L CB -0.268 41.774 42.059 -0.028 0.000 1.033 133 L HN 0.335 nan 8.230 nan 0.000 0.450 134 N N 0.231 118.922 118.700 -0.016 0.000 2.754 134 N HA -0.177 4.563 4.740 0.000 0.000 0.248 134 N C -0.097 175.400 175.510 -0.022 0.000 1.093 134 N CA 0.664 53.706 53.050 -0.013 0.000 0.699 134 N CB -1.093 37.388 38.487 -0.010 0.000 1.016 134 N HN 0.274 nan 8.380 nan 0.000 0.552 135 S N -0.802 114.881 115.700 -0.028 0.000 2.576 135 S HA 0.097 4.567 4.470 0.000 0.000 0.272 135 S C 1.573 176.155 174.600 -0.030 0.000 1.352 135 S CA -0.069 58.108 58.200 -0.038 0.000 1.021 135 S CB 1.156 64.330 63.200 -0.044 0.000 0.887 135 S HN 0.455 nan 8.310 nan 0.000 0.542 136 C N 0.818 120.095 119.300 -0.038 0.000 2.551 136 C HA 0.626 5.086 4.460 0.000 0.000 0.277 136 C C 1.210 176.183 174.990 -0.028 0.000 1.349 136 C CA 0.299 59.298 59.018 -0.031 0.000 1.750 136 C CB -1.333 26.382 27.740 -0.042 0.000 2.058 136 C HN 0.941 nan 8.230 nan 0.000 0.518 137 A N -0.144 122.652 122.820 -0.040 0.000 2.608 137 A HA 0.645 4.965 4.320 0.000 0.000 0.292 137 A C -1.126 176.427 177.584 -0.051 0.000 1.066 137 A CA -0.168 51.848 52.037 -0.035 0.000 0.676 137 A CB 0.605 19.588 19.000 -0.028 0.000 1.277 137 A HN 0.622 nan 8.150 nan 0.000 0.413 138 V N -1.852 118.033 119.914 -0.049 0.000 2.815 138 V HA 1.007 5.127 4.120 0.000 0.000 0.314 138 V C 0.046 176.098 176.094 -0.071 0.000 1.064 138 V CA -0.272 61.989 62.300 -0.065 0.000 0.952 138 V CB 1.244 33.031 31.823 -0.059 0.000 1.020 138 V HN 2.317 nan 8.190 nan 0.000 0.439 139 A N 2.417 125.181 122.820 -0.094 0.000 2.414 139 A HA 1.059 5.379 4.320 0.000 0.000 0.306 139 A C -0.232 177.279 177.584 -0.122 0.000 1.054 139 A CA -0.181 51.796 52.037 -0.100 0.000 0.724 139 A CB 1.674 20.608 19.000 -0.109 0.000 1.267 139 A HN 2.427 nan 8.150 nan 0.000 0.418 140 A N 1.438 124.193 122.820 -0.107 0.000 2.539 140 A HA 0.714 5.034 4.320 0.000 0.000 0.296 140 A C -1.135 176.380 177.584 -0.115 0.000 1.073 140 A CA -0.638 51.331 52.037 -0.113 0.000 0.700 140 A CB 1.201 20.150 19.000 -0.085 0.000 1.296 140 A HN 0.722 nan 8.150 nan 0.000 0.405 141 Q N 0.627 120.348 119.800 -0.132 0.000 2.286 141 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 141 Q C -0.464 175.375 176.000 -0.268 0.000 0.941 141 Q CA -0.244 55.403 55.803 -0.261 0.000 0.912 141 Q CB 1.890 30.364 28.738 -0.439 0.000 1.192 141 Q HN 0.607 nan 8.270 nan 0.000 0.410 142 V N 4.071 123.822 119.914 -0.272 0.000 2.472 142 V HA 0.286 4.406 4.120 0.000 0.000 0.290 142 V C -1.328 174.611 176.094 -0.259 0.000 1.037 142 V CA -0.445 61.760 62.300 -0.159 0.000 0.908 142 V CB 0.677 32.461 31.823 -0.066 0.000 0.985 142 V HN 0.691 nan 8.190 nan 0.000 0.454 143 Y N 6.700 127.060 120.300 0.100 0.000 2.726 143 Y HA 0.464 5.014 4.550 -0.000 0.000 0.367 143 Y C 0.471 176.457 175.900 0.143 0.000 1.038 143 Y CA -1.043 57.138 58.100 0.135 0.000 1.174 143 Y CB 0.264 38.797 38.460 0.121 0.000 1.265 143 Y HN 0.381 nan 8.280 nan 0.000 0.622 144 I N 1.331 122.046 120.570 0.241 0.000 2.752 144 I HA 0.022 4.192 4.170 0.000 0.000 0.289 144 I C 1.417 177.711 176.117 0.295 0.000 1.197 144 I CA 1.058 62.474 61.300 0.193 0.000 1.432 144 I CB -0.051 37.971 38.000 0.038 0.000 1.359 144 I HN 0.832 nan 8.210 nan 0.000 0.571 145 G N 4.527 113.449 108.800 0.203 0.000 2.217 145 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 145 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 145 G C 0.511 175.474 174.900 0.105 0.000 0.990 145 G CA 0.264 45.462 45.100 0.165 0.000 0.627 145 G HN 0.584 nan 8.290 nan 0.000 0.522 146 S N -0.560 115.221 115.700 0.134 0.000 2.707 146 S HA 0.497 4.967 4.470 0.000 0.000 0.276 146 S C 1.218 175.818 174.600 -0.001 0.000 1.179 146 S CA 0.294 58.534 58.200 0.068 0.000 0.992 146 S CB 1.842 65.095 63.200 0.087 0.000 1.030 146 S HN 0.411 nan 8.310 nan 0.000 0.554 147 E N -0.138 120.011 120.200 -0.085 0.000 2.058 147 E HA -0.193 4.157 4.350 0.000 0.000 0.194 147 E C -0.051 176.322 176.600 -0.379 0.000 0.997 147 E CA 1.547 57.789 56.400 -0.263 0.000 0.801 147 E CB -0.096 29.376 29.700 -0.380 0.000 0.746 147 E HN 0.699 nan 8.360 nan 0.000 0.450 148 Y N 0.716 121.019 120.300 0.005 0.000 2.718 148 Y HA 0.146 4.696 4.550 0.000 0.000 0.322 148 Y C 1.509 177.474 175.900 0.109 0.000 1.122 148 Y CA -0.075 58.052 58.100 0.045 0.000 1.348 148 Y CB -0.058 38.406 38.460 0.006 0.000 1.174 148 Y HN 0.162 nan 8.280 nan 0.000 0.523 149 E N 0.317 120.633 120.200 0.194 0.000 2.065 149 E HA -0.379 3.971 4.350 0.000 0.000 0.201 149 E C 1.743 178.466 176.600 0.206 0.000 1.016 149 E CA 2.096 58.620 56.400 0.207 0.000 0.818 149 E CB -0.071 29.721 29.700 0.153 0.000 0.749 149 E HN 0.696 nan 8.360 nan 0.000 0.453 150 H N 0.021 119.150 119.070 0.098 0.000 2.290 150 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 150 H C 2.163 177.549 175.328 0.097 0.000 1.087 150 H CA 2.431 58.526 56.048 0.079 0.000 1.291 150 H CB -0.239 29.558 29.762 0.058 0.000 1.369 150 H HN 0.128 nan 8.280 nan 0.000 0.492 151 Q N 0.395 120.290 119.800 0.159 0.000 2.124 151 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 151 Q C 2.561 178.588 176.000 0.044 0.000 0.977 151 Q CA 2.044 57.889 55.803 0.070 0.000 0.850 151 Q CB -0.544 28.293 28.738 0.164 0.000 0.901 151 Q HN 0.590 nan 8.270 nan 0.000 0.429 152 S N -0.690 115.085 115.700 0.126 0.000 2.382 152 S HA -0.136 4.334 4.470 0.000 0.000 0.228 152 S C 1.967 176.588 174.600 0.036 0.000 1.027 152 S CA 1.278 59.553 58.200 0.125 0.000 0.991 152 S CB -0.599 62.759 63.200 0.263 0.000 0.823 152 S HN 0.472 nan 8.310 nan 0.000 0.469 153 I N 1.696 122.270 120.570 0.007 0.000 2.252 153 I HA -0.124 4.046 4.170 0.000 0.000 0.245 153 I C 2.682 178.754 176.117 -0.074 0.000 1.102 153 I CA 1.176 62.455 61.300 -0.035 0.000 1.385 153 I CB -0.322 37.659 38.000 -0.032 0.000 1.064 153 I HN 0.258 nan 8.210 nan 0.000 0.414 154 K N 0.819 121.138 120.400 -0.134 0.000 2.113 154 K HA -0.202 4.118 4.320 0.000 0.000 0.208 154 K C 1.878 178.439 176.600 -0.065 0.000 1.047 154 K CA 1.584 57.795 56.287 -0.127 0.000 0.928 154 K CB -0.352 32.044 32.500 -0.173 0.000 0.716 154 K HN 0.305 nan 8.250 nan 0.000 0.446 155 N N 1.067 119.741 118.700 -0.043 0.000 2.094 155 N HA -0.161 4.579 4.740 0.000 0.000 0.191 155 N C 1.702 177.191 175.510 -0.035 0.000 1.023 155 N CA 1.117 54.149 53.050 -0.030 0.000 0.857 155 N CB -0.229 38.249 38.487 -0.013 0.000 1.013 155 N HN 0.112 nan 8.380 nan 0.000 0.426 156 I N 1.131 121.679 120.570 -0.037 0.000 2.252 156 I HA -0.140 4.030 4.170 0.000 0.000 0.245 156 I C 2.223 178.319 176.117 -0.035 0.000 1.102 156 I CA 0.648 61.925 61.300 -0.038 0.000 1.385 156 I CB -0.945 37.033 38.000 -0.037 0.000 1.064 156 I HN 0.072 nan 8.210 nan 0.000 0.414 157 I N 0.426 120.974 120.570 -0.038 0.000 2.163 157 I HA -0.365 3.805 4.170 0.000 0.000 0.243 157 I C 2.738 178.837 176.117 -0.029 0.000 1.085 157 I CA 1.495 62.774 61.300 -0.034 0.000 1.347 157 I CB -0.345 37.631 38.000 -0.041 0.000 1.044 157 I HN 0.346 nan 8.210 nan 0.000 0.408 158 Q N 0.905 120.686 119.800 -0.031 0.000 2.084 158 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 158 Q C 2.374 178.359 176.000 -0.025 0.000 0.978 158 Q CA 1.564 57.352 55.803 -0.026 0.000 0.844 158 Q CB -0.020 28.702 28.738 -0.026 0.000 0.898 158 Q HN 0.507 nan 8.270 nan 0.000 0.426 159 L N -0.286 120.920 121.223 -0.029 0.000 2.056 159 L HA -0.168 4.172 4.340 0.000 0.000 0.207 159 L C 2.411 179.266 176.870 -0.025 0.000 1.078 159 L CA 0.676 55.498 54.840 -0.029 0.000 0.749 159 L CB -0.361 41.676 42.059 -0.037 0.000 0.901 159 L HN 0.116 nan 8.230 nan 0.000 0.433 160 V N -0.343 119.557 119.914 -0.024 0.000 2.343 160 V HA -0.289 3.831 4.120 0.000 0.000 0.247 160 V C 2.149 178.233 176.094 -0.016 0.000 1.051 160 V CA 1.845 64.134 62.300 -0.020 0.000 1.036 160 V CB -0.508 31.303 31.823 -0.019 0.000 0.654 160 V HN 0.414 nan 8.190 nan 0.000 0.451 161 D N 0.533 120.923 120.400 -0.017 0.000 2.104 161 D HA -0.164 4.476 4.640 0.000 0.000 0.194 161 D C 2.185 178.478 176.300 -0.012 0.000 0.994 161 D CA 1.890 55.882 54.000 -0.013 0.000 0.830 161 D CB -0.315 40.477 40.800 -0.013 0.000 0.959 161 D HN 0.450 nan 8.370 nan 0.000 0.452 162 A N 0.310 123.122 122.820 -0.014 0.000 1.968 162 A HA 0.088 4.408 4.320 0.000 0.000 0.217 162 A C 2.321 179.898 177.584 -0.012 0.000 1.169 162 A CA 1.769 53.798 52.037 -0.013 0.000 0.638 162 A CB -0.787 18.204 19.000 -0.015 0.000 0.812 162 A HN 0.297 nan 8.150 nan 0.000 0.446 163 G N -0.757 108.034 108.800 -0.014 0.000 2.402 163 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 163 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 163 G C 1.450 176.345 174.900 -0.008 0.000 1.162 163 G CA 1.147 46.240 45.100 -0.012 0.000 0.777 163 G HN 0.319 nan 8.290 nan 0.000 0.539 164 M N 0.752 120.348 119.600 -0.008 0.000 2.279 164 M HA 0.020 4.500 4.480 0.000 0.000 0.264 164 M C 2.248 178.546 176.300 -0.003 0.000 1.062 164 M CA 0.918 56.215 55.300 -0.006 0.000 1.099 164 M CB -0.740 31.856 32.600 -0.007 0.000 1.394 164 M HN 0.231 nan 8.290 nan 0.000 0.426 165 K N -0.836 119.561 120.400 -0.004 0.000 2.360 165 K HA -0.033 4.287 4.320 0.000 0.000 0.201 165 K C 1.514 178.114 176.600 0.000 0.000 1.046 165 K CA 0.794 57.080 56.287 -0.002 0.000 0.945 165 K CB 0.277 32.775 32.500 -0.004 0.000 0.750 165 K HN 0.182 nan 8.250 nan 0.000 0.464 166 V N -0.791 119.124 119.914 0.001 0.000 3.392 166 V HA 0.122 4.242 4.120 0.000 0.000 0.294 166 V C 0.577 176.678 176.094 0.010 0.000 1.561 166 V CA 0.568 62.871 62.300 0.004 0.000 1.056 166 V CB 1.119 32.942 31.823 -0.000 0.000 0.882 166 V HN 0.465 nan 8.190 nan 0.000 0.440 167 G N 1.447 110.253 108.800 0.009 0.000 2.147 167 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 167 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 167 G C -0.055 174.848 174.900 0.005 0.000 1.005 167 G CA 0.639 45.746 45.100 0.012 0.000 0.713 167 G HN 0.444 nan 8.290 nan 0.000 0.515 168 M N 1.488 121.087 119.600 -0.001 0.000 2.088 168 M HA 0.612 5.092 4.480 0.000 0.000 0.346 168 M C -2.314 173.982 176.300 -0.007 0.000 1.111 168 M CA -2.741 52.556 55.300 -0.005 0.000 1.017 168 M CB 1.256 33.850 32.600 -0.010 0.000 1.568 168 M HN -0.056 nan 8.290 nan 0.000 0.445 169 P HA 0.270 nan 4.420 nan 0.000 0.275 169 P C -1.124 176.174 177.300 -0.004 0.000 1.228 169 P CA -0.280 62.823 63.100 0.005 0.000 0.786 169 P CB 0.622 32.338 31.700 0.027 0.000 0.927 170 T N 2.834 117.386 114.554 -0.005 0.000 2.797 170 T HA 0.542 4.892 4.350 0.000 0.000 0.279 170 T C -0.165 174.528 174.700 -0.011 0.000 0.991 170 T CA -0.424 61.666 62.100 -0.017 0.000 0.979 170 T CB 0.608 69.463 68.868 -0.023 0.000 0.943 170 T HN 0.350 nan 8.240 nan 0.000 0.444 171 M N 3.413 122.999 119.600 -0.023 0.000 2.149 171 M HA 0.688 5.168 4.480 0.000 0.000 0.342 171 M C -0.625 175.650 176.300 -0.043 0.000 1.068 171 M CA -0.733 54.554 55.300 -0.022 0.000 0.991 171 M CB 0.665 33.250 32.600 -0.025 0.000 1.596 171 M HN 0.682 nan 8.290 nan 0.000 0.439 172 A N 5.095 127.891 122.820 -0.040 0.000 2.290 172 A HA 0.655 4.975 4.320 0.000 0.000 0.310 172 A C -0.933 176.612 177.584 -0.064 0.000 1.202 172 A CA -0.626 51.378 52.037 -0.055 0.000 0.837 172 A CB 0.670 19.642 19.000 -0.047 0.000 1.139 172 A HN 0.675 nan 8.150 nan 0.000 0.509 173 V N 2.758 122.621 119.914 -0.086 0.000 2.370 173 V HA 0.367 4.487 4.120 0.000 0.000 0.283 173 V C 0.706 176.744 176.094 -0.094 0.000 1.023 173 V CA -0.209 62.034 62.300 -0.094 0.000 0.857 173 V CB 1.513 33.277 31.823 -0.099 0.000 0.985 173 V HN 0.986 nan 8.190 nan 0.000 0.443 174 T N 1.786 116.323 114.554 -0.028 0.000 2.978 174 T HA 0.422 4.772 4.350 0.000 0.000 0.278 174 T C 0.593 175.399 174.700 0.177 0.000 0.945 174 T CA -0.161 61.988 62.100 0.082 0.000 1.070 174 T CB 0.204 69.215 68.868 0.238 0.000 0.948 174 T HN 0.856 nan 8.240 nan 0.000 0.617 175 G N 2.359 111.131 108.800 -0.046 0.000 2.476 175 G HA2 0.532 4.492 3.960 0.000 0.000 0.269 175 G HA3 0.532 4.492 3.960 0.000 0.000 0.269 175 G C -0.317 174.766 174.900 0.306 0.000 1.195 175 G CA -0.674 44.445 45.100 0.031 0.000 0.843 175 G HN 0.743 nan 8.290 nan 0.000 0.545 182 R N 4.422 124.782 120.500 -0.233 0.000 4.231 182 R HA 0.369 4.709 4.340 0.000 0.000 0.250 182 R C -0.330 175.953 176.300 -0.028 0.000 1.600 182 R CA -0.347 55.638 56.100 -0.193 0.000 1.523 182 R CB -0.019 30.287 30.300 0.009 0.000 1.422 182 R HN 0.819 nan 8.270 nan 0.000 0.759 183 D N -1.302 119.039 120.400 -0.099 0.000 2.506 183 D HA -0.033 4.607 4.640 0.000 0.000 0.254 183 D C 0.667 177.038 176.300 0.117 0.000 1.089 183 D CA -0.758 53.268 54.000 0.044 0.000 1.050 183 D CB 0.769 41.576 40.800 0.013 0.000 1.221 183 D HN -0.077 nan 8.370 nan 0.000 0.589 184 Q N 0.322 120.204 119.800 0.138 0.000 2.084 184 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 184 Q C 1.966 178.026 176.000 0.100 0.000 0.978 184 Q CA 1.795 57.692 55.803 0.156 0.000 0.844 184 Q CB -0.094 28.701 28.738 0.095 0.000 0.898 184 Q HN 0.709 nan 8.270 nan 0.000 0.426 185 R N -1.112 119.422 120.500 0.057 0.000 2.148 185 R HA -0.155 4.185 4.340 0.000 0.000 0.227 185 R C 2.190 178.499 176.300 0.014 0.000 1.103 185 R CA 1.373 57.491 56.100 0.029 0.000 0.983 185 R CB -0.999 29.315 30.300 0.023 0.000 0.874 185 R HN 0.283 nan 8.270 nan 0.000 0.451 186 Y N 1.136 121.363 120.300 -0.121 0.000 2.184 186 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 186 Y C 1.584 177.381 175.900 -0.171 0.000 1.129 186 Y CA 1.352 59.327 58.100 -0.209 0.000 1.144 186 Y CB -0.211 38.022 38.460 -0.377 0.000 0.995 186 Y HN -0.090 nan 8.280 nan 0.000 0.513 187 F N -0.348 119.603 119.950 0.002 0.000 2.293 187 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 187 F C 2.695 178.416 175.800 -0.131 0.000 1.086 187 F CA 1.398 59.353 58.000 -0.075 0.000 1.375 187 F CB -1.070 37.994 39.000 0.105 0.000 1.045 187 F HN -0.012 nan 8.300 nan 0.000 0.516 188 S N 0.232 115.962 115.700 0.050 0.000 2.368 188 S HA -0.162 4.308 4.470 0.000 0.000 0.225 188 S C 2.084 176.643 174.600 -0.069 0.000 1.030 188 S CA 1.044 59.235 58.200 -0.016 0.000 0.999 188 S CB -0.538 62.651 63.200 -0.017 0.000 0.844 188 S HN 0.308 nan 8.310 nan 0.000 0.459 189 L N 1.655 122.802 121.223 -0.126 0.000 2.017 189 L HA -0.002 4.338 4.340 0.000 0.000 0.208 189 L C 2.279 179.047 176.870 -0.170 0.000 1.073 189 L CA 2.089 56.840 54.840 -0.148 0.000 0.745 189 L CB -0.927 41.028 42.059 -0.172 0.000 0.894 189 L HN 0.236 nan 8.230 nan 0.000 0.432 190 A N -1.177 121.480 122.820 -0.272 0.000 1.897 190 A HA -0.154 4.166 4.320 0.000 0.000 0.215 190 A C 2.324 179.859 177.584 -0.082 0.000 1.181 190 A CA 2.091 54.003 52.037 -0.207 0.000 0.620 190 A CB -1.316 17.510 19.000 -0.291 0.000 0.821 190 A HN 0.617 nan 8.150 nan 0.000 0.443 191 T N -1.778 112.749 114.554 -0.046 0.000 2.777 191 T HA -0.165 4.185 4.350 0.000 0.000 0.266 191 T C 1.990 176.662 174.700 -0.047 0.000 1.040 191 T CA 1.498 63.578 62.100 -0.033 0.000 1.141 191 T CB -0.285 68.565 68.868 -0.029 0.000 0.868 191 T HN 0.358 nan 8.240 nan 0.000 0.444 192 R N 1.449 121.917 120.500 -0.054 0.000 2.075 192 R HA 0.183 4.523 4.340 0.000 0.000 0.232 192 R C 2.348 178.622 176.300 -0.044 0.000 1.126 192 R CA 1.207 57.277 56.100 -0.050 0.000 0.963 192 R CB -1.115 29.155 30.300 -0.049 0.000 0.858 192 R HN 0.566 nan 8.270 nan 0.000 0.435 193 I N 0.448 120.990 120.570 -0.047 0.000 2.118 193 I HA -0.317 3.853 4.170 0.000 0.000 0.241 193 I C 2.323 178.420 176.117 -0.032 0.000 1.070 193 I CA 1.596 62.874 61.300 -0.036 0.000 1.327 193 I CB -0.553 37.426 38.000 -0.035 0.000 1.034 193 I HN 0.330 nan 8.210 nan 0.000 0.405 194 A N 0.690 123.488 122.820 -0.036 0.000 1.908 194 A HA -0.219 4.101 4.320 0.000 0.000 0.218 194 A C 2.525 180.089 177.584 -0.032 0.000 1.181 194 A CA 2.114 54.131 52.037 -0.034 0.000 0.627 194 A CB -0.898 18.080 19.000 -0.036 0.000 0.818 194 A HN 0.472 nan 8.150 nan 0.000 0.445 195 A N -0.699 122.100 122.820 -0.034 0.000 1.930 195 A HA -0.112 4.208 4.320 0.000 0.000 0.217 195 A C 1.961 179.527 177.584 -0.029 0.000 1.175 195 A CA 1.955 53.972 52.037 -0.033 0.000 0.627 195 A CB -0.429 18.547 19.000 -0.040 0.000 0.815 195 A HN 0.588 nan 8.150 nan 0.000 0.443 196 E N -0.784 119.399 120.200 -0.028 0.000 2.106 196 E HA -0.115 4.235 4.350 0.000 0.000 0.192 196 E C 1.871 178.459 176.600 -0.020 0.000 0.984 196 E CA 1.226 57.611 56.400 -0.024 0.000 0.806 196 E CB -0.147 29.539 29.700 -0.023 0.000 0.750 196 E HN 0.420 nan 8.360 nan 0.000 0.458 197 M N -1.268 118.319 119.600 -0.021 0.000 2.476 197 M HA 0.130 4.610 4.480 0.000 0.000 0.262 197 M C 1.385 177.673 176.300 -0.020 0.000 1.079 197 M CA 1.421 56.709 55.300 -0.020 0.000 1.104 197 M CB 0.138 32.724 32.600 -0.023 0.000 1.409 197 M HN 0.374 nan 8.290 nan 0.000 0.467 198 G N -0.788 107.999 108.800 -0.021 0.000 2.273 198 G HA2 -0.011 3.949 3.960 0.000 0.000 0.162 198 G HA3 -0.011 3.949 3.960 0.000 0.000 0.162 198 G C 0.258 175.147 174.900 -0.018 0.000 1.006 198 G CA -0.123 44.966 45.100 -0.019 0.000 0.704 198 G HN 0.710 nan 8.290 nan 0.000 0.487 199 A N 0.087 122.895 122.820 -0.021 0.000 2.511 199 A HA 0.565 4.885 4.320 0.000 0.000 0.242 199 A C 1.215 178.792 177.584 -0.013 0.000 1.069 199 A CA 1.168 53.194 52.037 -0.018 0.000 0.763 199 A CB 0.382 19.368 19.000 -0.023 0.000 1.001 199 A HN 0.362 nan 8.150 nan 0.000 0.498 200 Q N 0.733 120.532 119.800 -0.001 0.000 2.354 200 Q HA 0.301 4.641 4.340 0.000 0.000 0.203 200 Q C -0.280 175.732 176.000 0.022 0.000 0.933 200 Q CA 1.004 56.812 55.803 0.008 0.000 0.901 200 Q CB 0.144 28.896 28.738 0.023 0.000 1.007 200 Q HN 0.773 nan 8.270 nan 0.000 0.495 201 I N 0.242 120.833 120.570 0.035 0.000 2.647 201 I HA 0.352 4.522 4.170 0.000 0.000 0.295 201 I C -1.010 175.121 176.117 0.023 0.000 1.078 201 I CA -0.986 60.352 61.300 0.065 0.000 1.048 201 I CB 2.320 40.414 38.000 0.157 0.000 1.239 201 I HN -0.129 nan 8.210 nan 0.000 0.421 202 I N 4.522 125.101 120.570 0.016 0.000 2.436 202 I HA 0.393 4.563 4.170 0.000 0.000 0.289 202 I C -0.396 175.712 176.117 -0.015 0.000 1.010 202 I CA -0.642 60.649 61.300 -0.014 0.000 1.098 202 I CB 1.780 39.761 38.000 -0.033 0.000 1.266 202 I HN 0.564 nan 8.210 nan 0.000 0.434 203 K N 4.179 124.551 120.400 -0.047 0.000 2.274 203 K HA 0.641 4.961 4.320 0.000 0.000 0.262 203 K C -0.798 175.712 176.600 -0.150 0.000 0.961 203 K CA -0.063 56.171 56.287 -0.087 0.000 0.833 203 K CB 2.041 34.480 32.500 -0.103 0.000 1.102 203 K HN 0.791 nan 8.250 nan 0.000 0.436 204 T N 1.854 116.288 114.554 -0.200 0.000 2.654 204 T HA 0.442 4.792 4.350 0.000 0.000 0.289 204 T C -1.586 172.833 174.700 -0.468 0.000 1.062 204 T CA -0.492 61.418 62.100 -0.315 0.000 1.041 204 T CB 0.376 69.115 68.868 -0.215 0.000 1.417 204 T HN 0.384 nan 8.240 nan 0.000 0.510 205 Y N 0.445 120.483 120.300 -0.436 0.000 2.419 205 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 205 Y C -0.129 175.669 175.900 -0.170 0.000 1.162 205 Y CA -0.637 57.298 58.100 -0.276 0.000 1.174 205 Y CB 0.768 39.064 38.460 -0.273 0.000 1.228 205 Y HN 0.613 nan 8.280 nan 0.000 0.473 206 Y N 1.288 121.551 120.300 -0.062 0.000 2.379 206 Y HA 0.473 5.023 4.550 -0.000 0.000 0.337 206 Y C -0.792 175.089 175.900 -0.032 0.000 1.238 206 Y CA -0.474 57.450 58.100 -0.293 0.000 1.405 206 Y CB 0.573 38.783 38.460 -0.416 0.000 1.310 206 Y HN 0.334 nan 8.280 nan 0.000 0.569 207 V N 6.161 125.484 119.914 -0.985 0.000 2.709 207 V HA 0.168 4.288 4.120 0.000 0.000 0.308 207 V C 0.449 176.071 176.094 -0.787 0.000 1.062 207 V CA -0.850 61.148 62.300 -0.504 0.000 0.901 207 V CB 1.879 33.705 31.823 0.005 0.000 1.003 207 V HN 0.863 nan 8.190 nan 0.000 0.425 208 E N 2.728 122.743 120.200 -0.308 0.000 2.097 208 E HA -0.179 4.171 4.350 0.000 0.000 0.196 208 E C 0.501 177.064 176.600 -0.061 0.000 1.000 208 E CA 1.392 57.729 56.400 -0.106 0.000 0.804 208 E CB -0.012 29.694 29.700 0.009 0.000 0.740 208 E HN 0.780 nan 8.360 nan 0.000 0.454 209 K N -2.379 117.994 120.400 -0.045 0.000 2.468 209 K HA 0.574 4.894 4.320 0.000 0.000 0.252 209 K C 0.486 177.108 176.600 0.036 0.000 0.932 209 K CA -0.251 56.046 56.287 0.016 0.000 0.794 209 K CB 2.240 34.759 32.500 0.032 0.000 1.241 209 K HN 0.016 nan 8.250 nan 0.000 0.428 210 G N 1.844 110.682 108.800 0.064 0.000 2.175 210 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 210 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 210 G C 0.359 175.309 174.900 0.083 0.000 0.982 210 G CA 0.205 45.344 45.100 0.065 0.000 0.641 210 G HN 0.663 nan 8.290 nan 0.000 0.527 211 F N 1.793 121.709 119.950 -0.056 0.000 2.154 211 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 211 F C 2.454 178.261 175.800 0.011 0.000 1.087 211 F CA 2.630 60.603 58.000 -0.044 0.000 1.274 211 F CB -0.056 38.889 39.000 -0.091 0.000 1.009 211 F HN 0.436 nan 8.300 nan 0.000 0.485 212 E N -0.148 120.101 120.200 0.082 0.000 2.147 212 E HA -0.304 4.046 4.350 0.000 0.000 0.199 212 E C 2.233 178.768 176.600 -0.108 0.000 1.005 212 E CA 1.803 58.196 56.400 -0.012 0.000 0.810 212 E CB -0.312 29.415 29.700 0.045 0.000 0.736 212 E HN 0.508 nan 8.360 nan 0.000 0.460 213 R N 0.245 120.694 120.500 -0.085 0.000 2.093 213 R HA 0.009 4.349 4.340 0.000 0.000 0.224 213 R C 2.453 178.674 176.300 -0.131 0.000 1.101 213 R CA 0.675 56.726 56.100 -0.081 0.000 0.979 213 R CB -0.172 30.106 30.300 -0.036 0.000 0.877 213 R HN 0.163 nan 8.270 nan 0.000 0.441 214 I N 0.102 120.552 120.570 -0.200 0.000 2.208 214 I HA -0.295 3.875 4.170 0.000 0.000 0.245 214 I C 2.075 178.013 176.117 -0.299 0.000 1.097 214 I CA 1.247 62.400 61.300 -0.245 0.000 1.363 214 I CB -0.310 37.498 38.000 -0.320 0.000 1.051 214 I HN -0.014 nan 8.210 nan 0.000 0.413 215 V N 0.950 120.616 119.914 -0.414 0.000 2.270 215 V HA -0.281 3.839 4.120 0.000 0.000 0.245 215 V C 2.726 178.710 176.094 -0.183 0.000 1.043 215 V CA 2.069 64.179 62.300 -0.316 0.000 1.014 215 V CB -0.967 30.669 31.823 -0.312 0.000 0.645 215 V HN 0.496 nan 8.190 nan 0.000 0.447 216 A N 0.456 123.187 122.820 -0.149 0.000 1.902 216 A HA -0.105 4.215 4.320 0.000 0.000 0.217 216 A C 2.304 179.835 177.584 -0.087 0.000 1.181 216 A CA 1.923 53.900 52.037 -0.099 0.000 0.623 216 A CB -1.169 17.786 19.000 -0.074 0.000 0.818 216 A HN 0.569 nan 8.150 nan 0.000 0.443 217 G N -1.930 106.816 108.800 -0.090 0.000 2.679 217 G HA2 0.098 4.058 3.960 0.000 0.000 0.212 217 G HA3 0.098 4.058 3.960 0.000 0.000 0.212 217 G C 0.513 175.368 174.900 -0.075 0.000 1.137 217 G CA 0.838 45.894 45.100 -0.073 0.000 0.787 217 G HN 0.546 nan 8.290 nan 0.000 0.534 218 C N 1.632 120.877 119.300 -0.093 0.000 2.281 218 C HA 0.600 5.060 4.460 0.000 0.000 0.325 218 C C -1.295 173.646 174.990 -0.083 0.000 1.282 218 C CA -2.143 56.824 59.018 -0.086 0.000 1.640 218 C CB 1.515 29.194 27.740 -0.102 0.000 2.288 218 C HN 0.181 nan 8.230 nan 0.000 0.507 219 P HA 0.045 nan 4.420 nan 0.000 0.245 219 P C 0.073 177.329 177.300 -0.073 0.000 1.212 219 P CA 0.815 63.877 63.100 -0.064 0.000 0.774 219 P CB -0.264 31.406 31.700 -0.049 0.000 0.999 220 V N -6.005 113.860 119.914 -0.081 0.000 3.141 220 V HA 0.728 4.848 4.120 0.000 0.000 0.312 220 V C -3.096 172.924 176.094 -0.123 0.000 1.157 220 V CA -3.387 58.856 62.300 -0.095 0.000 1.041 220 V CB 1.231 33.015 31.823 -0.065 0.000 1.071 220 V HN -0.382 nan 8.190 nan 0.000 0.441 221 P HA 0.367 nan 4.420 nan 0.000 0.268 221 P C -0.700 176.548 177.300 -0.087 0.000 1.204 221 P CA 0.387 63.349 63.100 -0.231 0.000 0.768 221 P CB 0.247 31.625 31.700 -0.538 0.000 0.842 222 I N 2.821 123.358 120.570 -0.055 0.000 2.441 222 I HA 0.338 4.508 4.170 0.000 0.000 0.295 222 I C -0.307 175.858 176.117 0.080 0.000 0.994 222 I CA -0.950 60.353 61.300 0.005 0.000 1.144 222 I CB 1.991 39.971 38.000 -0.034 0.000 1.314 222 I HN -0.025 nan 8.210 nan 0.000 0.445 223 V N 6.588 126.553 119.914 0.084 0.000 2.604 223 V HA 0.457 4.577 4.120 0.000 0.000 0.305 223 V C -0.151 175.957 176.094 0.023 0.000 1.043 223 V CA -0.663 61.684 62.300 0.078 0.000 0.888 223 V CB 2.228 34.096 31.823 0.075 0.000 0.995 223 V HN 0.558 nan 8.190 nan 0.000 0.429 224 I N 2.151 122.729 120.570 0.013 0.000 2.437 224 I HA 0.909 5.079 4.170 0.000 0.000 0.298 224 I C 0.351 176.405 176.117 -0.104 0.000 0.984 224 I CA -0.331 60.941 61.300 -0.046 0.000 1.214 224 I CB 1.548 39.529 38.000 -0.030 0.000 1.365 224 I HN 0.600 nan 8.210 nan 0.000 0.469 225 A N 4.115 126.801 122.820 -0.223 0.000 2.340 225 A HA 0.569 4.889 4.320 0.000 0.000 0.268 225 A C 1.313 178.883 177.584 -0.023 0.000 1.100 225 A CA 0.037 51.964 52.037 -0.183 0.000 0.803 225 A CB 0.556 19.295 19.000 -0.434 0.000 1.043 225 A HN 1.066 nan 8.150 nan 0.000 0.488 226 G N 0.831 109.655 108.800 0.040 0.000 2.422 226 G HA2 0.373 4.333 3.960 0.000 0.000 0.218 226 G HA3 0.373 4.333 3.960 0.000 0.000 0.218 226 G C 1.200 176.177 174.900 0.127 0.000 1.146 226 G CA 1.003 46.139 45.100 0.060 0.000 0.769 226 G HN 2.338 nan 8.290 nan 0.000 0.547 227 G N -0.009 108.929 108.800 0.230 0.000 2.698 227 G HA2 -0.178 3.782 3.960 0.000 0.000 0.233 227 G HA3 -0.178 3.782 3.960 0.000 0.000 0.233 227 G C 0.140 175.115 174.900 0.125 0.000 1.352 227 G CA 0.090 45.336 45.100 0.244 0.000 0.879 227 G HN 1.098 nan 8.290 nan 0.000 0.567 228 K N -0.132 120.322 120.400 0.090 0.000 2.397 228 K HA 0.462 4.782 4.320 0.000 0.000 0.265 228 K C 0.474 177.077 176.600 0.006 0.000 0.982 228 K CA 0.153 56.467 56.287 0.045 0.000 0.931 228 K CB 0.463 32.985 32.500 0.037 0.000 0.943 228 K HN 0.581 nan 8.250 nan 0.000 0.501 229 K N 2.230 122.616 120.400 -0.022 0.000 2.472 229 K HA 0.037 4.357 4.320 0.000 0.000 0.280 229 K C -0.986 175.597 176.600 -0.028 0.000 1.028 229 K CA 0.529 56.788 56.287 -0.047 0.000 1.045 229 K CB -0.123 32.345 32.500 -0.053 0.000 0.902 229 K HN 0.602 nan 8.250 nan 0.000 0.478 230 L N 6.099 127.300 121.223 -0.037 0.000 2.303 230 L HA 0.564 4.904 4.340 0.000 0.000 0.266 230 L C -2.045 174.801 176.870 -0.040 0.000 1.011 230 L CA -2.855 51.965 54.840 -0.032 0.000 0.818 230 L CB 1.812 43.852 42.059 -0.033 0.000 1.326 230 L HN 0.560 nan 8.230 nan 0.000 0.435 231 P HA 0.039 nan 4.420 nan 0.000 0.265 231 P C -0.102 177.158 177.300 -0.067 0.000 1.193 231 P CA 0.010 63.090 63.100 -0.034 0.000 0.765 231 P CB 0.672 32.348 31.700 -0.041 0.000 0.823 232 E N 1.893 122.060 120.200 -0.056 0.000 2.136 232 E HA -0.253 4.097 4.350 0.000 0.000 0.202 232 E C 1.894 178.415 176.600 -0.131 0.000 1.019 232 E CA 1.564 57.877 56.400 -0.145 0.000 0.819 232 E CB -0.301 29.194 29.700 -0.342 0.000 0.739 232 E HN 0.373 nan 8.360 nan 0.000 0.458 233 R N 0.376 120.752 120.500 -0.207 0.000 2.115 233 R HA -0.103 4.237 4.340 0.000 0.000 0.230 233 R C 1.849 178.013 176.300 -0.226 0.000 1.111 233 R CA 1.271 57.138 56.100 -0.389 0.000 0.976 233 R CB 0.050 29.800 30.300 -0.917 0.000 0.870 233 R HN 0.231 nan 8.270 nan 0.000 0.445 234 E N -0.305 119.793 120.200 -0.171 0.000 2.107 234 E HA -0.129 4.221 4.350 0.000 0.000 0.191 234 E C 1.878 178.422 176.600 -0.092 0.000 0.982 234 E CA 0.966 57.297 56.400 -0.115 0.000 0.809 234 E CB -0.002 29.648 29.700 -0.083 0.000 0.756 234 E HN 0.400 nan 8.360 nan 0.000 0.459 235 A N 1.177 123.942 122.820 -0.092 0.000 1.877 235 A HA -0.156 4.164 4.320 0.000 0.000 0.216 235 A C 2.158 179.694 177.584 -0.080 0.000 1.186 235 A CA 1.027 53.014 52.037 -0.083 0.000 0.620 235 A CB -0.626 18.321 19.000 -0.089 0.000 0.822 235 A HN 0.140 nan 8.150 nan 0.000 0.443 236 L N -0.756 120.424 121.223 -0.072 0.000 2.131 236 L HA -0.153 4.187 4.340 0.000 0.000 0.210 236 L C 2.662 179.528 176.870 -0.007 0.000 1.092 236 L CA 1.073 55.895 54.840 -0.029 0.000 0.759 236 L CB -0.480 41.581 42.059 0.004 0.000 0.903 236 L HN 0.377 nan 8.230 nan 0.000 0.435 237 E N 0.104 120.274 120.200 -0.050 0.000 2.047 237 E HA -0.258 4.092 4.350 0.000 0.000 0.191 237 E C 2.146 178.710 176.600 -0.060 0.000 0.987 237 E CA 1.319 57.698 56.400 -0.035 0.000 0.799 237 E CB -0.175 29.479 29.700 -0.076 0.000 0.752 237 E HN 0.427 nan 8.360 nan 0.000 0.449 238 M N 0.203 119.714 119.600 -0.150 0.000 2.082 238 M HA -0.255 4.225 4.480 0.000 0.000 0.258 238 M C 2.450 178.509 176.300 -0.401 0.000 1.069 238 M CA 1.745 56.839 55.300 -0.343 0.000 1.102 238 M CB -0.253 32.216 32.600 -0.219 0.000 1.336 238 M HN 0.193 nan 8.290 nan 0.000 0.404 239 C N -0.616 118.564 119.300 -0.200 0.000 2.413 239 C HA -0.231 4.229 4.460 0.000 0.000 0.277 239 C C 2.260 177.168 174.990 -0.136 0.000 1.228 239 C CA 1.158 60.079 59.018 -0.161 0.000 1.731 239 C CB -1.662 26.034 27.740 -0.073 0.000 2.042 239 C HN 0.899 nan 8.230 nan 0.000 0.468 240 W N 1.159 122.347 121.300 -0.187 0.000 2.321 240 W HA -0.210 4.450 4.660 0.000 0.000 0.306 240 W C 2.540 178.963 176.519 -0.161 0.000 1.217 240 W CA 1.740 59.003 57.345 -0.137 0.000 1.257 240 W CB -0.308 29.095 29.460 -0.096 0.000 1.145 240 W HN 0.317 nan 8.180 nan 0.000 0.509 241 Q N 0.172 119.985 119.800 0.023 0.000 2.020 241 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 241 Q C 2.420 178.224 176.000 -0.327 0.000 0.982 241 Q CA 2.070 57.794 55.803 -0.131 0.000 0.838 241 Q CB -1.536 27.052 28.738 -0.250 0.000 0.899 241 Q HN 0.425 nan 8.270 nan 0.000 0.423 242 A N 1.288 123.783 122.820 -0.542 0.000 1.883 242 A HA -0.189 4.131 4.320 0.000 0.000 0.217 242 A C 2.100 179.615 177.584 -0.115 0.000 1.186 242 A CA 1.488 53.292 52.037 -0.388 0.000 0.624 242 A CB -0.610 18.110 19.000 -0.467 0.000 0.822 242 A HN 0.280 nan 8.150 nan 0.000 0.444 243 I N 0.284 120.715 120.570 -0.231 0.000 2.179 243 I HA -0.221 3.949 4.170 0.000 0.000 0.242 243 I C 2.179 178.126 176.117 -0.282 0.000 1.088 243 I CA 2.205 63.368 61.300 -0.229 0.000 1.357 243 I CB -1.570 36.255 38.000 -0.291 0.000 1.051 243 I HN 0.438 nan 8.210 nan 0.000 0.409 244 D N 0.509 120.602 120.400 -0.510 0.000 2.221 244 D HA -0.218 4.422 4.640 0.000 0.000 0.204 244 D C 1.922 178.090 176.300 -0.219 0.000 0.982 244 D CA 1.130 54.802 54.000 -0.547 0.000 0.857 244 D CB 0.066 40.216 40.800 -1.083 0.000 0.934 244 D HN 0.379 nan 8.370 nan 0.000 0.475 245 Q N -1.473 118.288 119.800 -0.065 0.000 2.320 245 Q HA 0.286 4.626 4.340 0.000 0.000 0.201 245 Q C 0.927 176.992 176.000 0.109 0.000 0.910 245 Q CA 0.382 56.249 55.803 0.107 0.000 0.946 245 Q CB 0.931 29.872 28.738 0.337 0.000 1.062 245 Q HN 0.375 nan 8.270 nan 0.000 0.503 246 G N 0.070 108.893 108.800 0.037 0.000 2.184 246 G HA2 -0.231 3.729 3.960 0.000 0.000 0.206 246 G HA3 -0.231 3.729 3.960 0.000 0.000 0.206 246 G C 0.268 175.183 174.900 0.024 0.000 0.995 246 G CA -0.250 44.849 45.100 -0.001 0.000 0.651 246 G HN 0.485 nan 8.290 nan 0.000 0.511 247 A N 0.365 123.268 122.820 0.137 0.000 2.520 247 A HA 0.629 4.949 4.320 0.000 0.000 0.235 247 A C 1.457 179.057 177.584 0.028 0.000 1.065 247 A CA 1.326 53.446 52.037 0.138 0.000 0.764 247 A CB 0.393 19.522 19.000 0.216 0.000 1.002 247 A HN 0.962 nan 8.150 nan 0.000 0.502 248 S N 0.165 115.885 115.700 0.034 0.000 2.575 248 S HA 0.453 4.923 4.470 0.000 0.000 0.215 248 S C 0.736 175.419 174.600 0.139 0.000 0.966 248 S CA 0.543 58.765 58.200 0.036 0.000 0.911 248 S CB -0.114 63.041 63.200 -0.076 0.000 0.780 248 S HN 1.625 nan 8.310 nan 0.000 0.514 249 G N 0.581 109.432 108.800 0.084 0.000 2.313 249 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 249 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 249 G C -1.654 173.246 174.900 -0.001 0.000 1.356 249 G CA -0.147 44.970 45.100 0.027 0.000 0.833 249 G HN 0.613 nan 8.290 nan 0.000 0.552 250 V N -2.354 117.539 119.914 -0.035 0.000 2.962 250 V HA 0.898 5.018 4.120 0.000 0.000 0.313 250 V C -1.638 174.444 176.094 -0.020 0.000 1.099 250 V CA -0.740 61.539 62.300 -0.035 0.000 0.971 250 V CB 2.350 34.140 31.823 -0.054 0.000 1.028 250 V HN 0.889 nan 8.190 nan 0.000 0.430 251 D N 3.926 124.318 120.400 -0.012 0.000 2.378 251 D HA 0.429 5.069 4.640 0.000 0.000 0.265 251 D C -0.527 175.799 176.300 0.043 0.000 1.229 251 D CA -0.249 53.760 54.000 0.015 0.000 0.914 251 D CB 1.063 41.859 40.800 -0.006 0.000 1.140 251 D HN 0.709 nan 8.370 nan 0.000 0.516 252 M N 1.395 121.030 119.600 0.060 0.000 2.250 252 M HA 0.485 4.965 4.480 0.000 0.000 0.344 252 M C 1.173 177.562 176.300 0.148 0.000 1.150 252 M CA 0.010 55.350 55.300 0.066 0.000 1.147 252 M CB 1.932 34.542 32.600 0.017 0.000 1.498 252 M HN 0.418 nan 8.290 nan 0.000 0.461 253 G N 1.161 110.029 108.800 0.114 0.000 2.446 253 G HA2 0.157 4.117 3.960 0.000 0.000 0.202 253 G HA3 0.157 4.117 3.960 0.000 0.000 0.202 253 G C 1.103 175.541 174.900 -0.771 0.000 1.842 253 G CA -0.204 44.987 45.100 0.153 0.000 0.703 253 G HN 0.656 nan 8.290 nan 0.000 0.731 254 R N 0.705 120.710 120.500 -0.825 0.000 2.096 254 R HA -0.075 4.265 4.340 0.000 0.000 0.240 254 R C 2.105 178.032 176.300 -0.623 0.000 1.139 254 R CA 1.475 56.956 56.100 -1.031 0.000 0.952 254 R CB -0.381 29.690 30.300 -0.382 0.000 0.854 254 R HN 0.235 nan 8.270 nan 0.000 0.436 255 N N 0.439 118.948 118.700 -0.318 0.000 2.513 255 N HA -0.113 4.627 4.740 0.000 0.000 0.187 255 N C 1.518 176.927 175.510 -0.167 0.000 1.056 255 N CA 1.072 54.008 53.050 -0.190 0.000 0.907 255 N CB 0.112 38.532 38.487 -0.111 0.000 0.954 255 N HN 0.340 nan 8.380 nan 0.000 0.445 256 I N -0.777 119.668 120.570 -0.209 0.000 3.132 256 I HA -0.063 4.107 4.170 0.000 0.000 0.255 256 I C 1.565 177.659 176.117 -0.039 0.000 1.118 256 I CA 0.143 61.399 61.300 -0.075 0.000 1.463 256 I CB -0.187 37.829 38.000 0.028 0.000 1.356 256 I HN -0.082 nan 8.210 nan 0.000 0.463 257 F N 0.735 120.690 119.950 0.009 0.000 2.502 257 F HA 0.081 4.608 4.527 0.000 0.000 0.298 257 F C 1.942 177.722 175.800 -0.034 0.000 1.111 257 F CA 0.594 58.581 58.000 -0.023 0.000 1.445 257 F CB -1.003 37.974 39.000 -0.039 0.000 1.081 257 F HN 0.020 nan 8.300 nan 0.000 0.558 258 Q N 0.537 120.279 119.800 -0.097 0.000 2.319 258 Q HA 0.129 4.469 4.340 0.000 0.000 0.202 258 Q C 0.852 176.836 176.000 -0.027 0.000 0.896 258 Q CA -0.053 55.736 55.803 -0.024 0.000 0.942 258 Q CB 0.300 28.981 28.738 -0.094 0.000 1.083 258 Q HN 0.414 nan 8.270 nan 0.000 0.510 259 S N 0.147 115.832 115.700 -0.025 0.000 2.593 259 S HA -0.002 4.468 4.470 0.000 0.000 0.269 259 S C 0.600 175.202 174.600 0.003 0.000 1.334 259 S CA -0.504 57.706 58.200 0.016 0.000 1.015 259 S CB 0.797 64.028 63.200 0.051 0.000 0.912 259 S HN 0.110 nan 8.310 nan 0.000 0.541 260 D N 0.622 121.015 120.400 -0.011 0.000 2.277 260 D HA 0.026 4.666 4.640 0.000 0.000 0.208 260 D C 0.047 176.009 176.300 -0.563 0.000 0.962 260 D CA 1.034 54.878 54.000 -0.260 0.000 0.865 260 D CB -0.046 40.577 40.800 -0.296 0.000 0.939 260 D HN 0.614 nan 8.370 nan 0.000 0.510 261 H N -0.353 118.784 119.070 0.112 0.000 2.380 261 H HA 0.160 4.716 4.556 0.000 0.000 0.231 261 H C -1.712 173.693 175.328 0.128 0.000 1.415 261 H CA -1.261 54.837 56.048 0.082 0.000 1.433 261 H CB 1.707 31.472 29.762 0.004 0.000 1.544 261 H HN 0.027 nan 8.280 nan 0.000 0.503 262 P HA -0.137 nan 4.420 nan 0.000 0.216 262 P C 1.672 179.013 177.300 0.068 0.000 1.153 262 P CA 0.631 63.786 63.100 0.091 0.000 0.848 262 P CB 0.527 32.261 31.700 0.056 0.000 0.787 263 V N 0.648 120.570 119.914 0.013 0.000 2.407 263 V HA -0.212 3.908 4.120 0.000 0.000 0.248 263 V C 2.812 178.859 176.094 -0.079 0.000 1.055 263 V CA 2.128 64.356 62.300 -0.120 0.000 1.049 263 V CB -1.698 29.998 31.823 -0.211 0.000 0.662 263 V HN 0.108 nan 8.190 nan 0.000 0.455 264 A N -0.459 122.384 122.820 0.039 0.000 1.873 264 A HA -0.241 4.079 4.320 0.000 0.000 0.215 264 A C 2.155 179.890 177.584 0.252 0.000 1.186 264 A CA 2.189 54.283 52.037 0.094 0.000 0.616 264 A CB -0.561 18.439 19.000 -0.002 0.000 0.823 264 A HN 0.443 nan 8.150 nan 0.000 0.442 265 M N -0.315 119.472 119.600 0.313 0.000 2.144 265 M HA -0.124 4.356 4.480 0.000 0.000 0.260 265 M C 2.026 178.372 176.300 0.077 0.000 1.067 265 M CA 1.789 57.170 55.300 0.136 0.000 1.095 265 M CB -0.693 31.931 32.600 0.041 0.000 1.365 265 M HN 0.444 nan 8.290 nan 0.000 0.406 266 M N -0.898 118.745 119.600 0.072 0.000 2.132 266 M HA -0.205 4.275 4.480 0.000 0.000 0.263 266 M C 1.972 178.322 176.300 0.083 0.000 1.065 266 M CA 1.584 56.928 55.300 0.072 0.000 1.122 266 M CB -0.398 32.251 32.600 0.083 0.000 1.365 266 M HN 0.176 nan 8.290 nan 0.000 0.411 267 K N 0.404 120.842 120.400 0.063 0.000 2.097 267 K HA -0.071 4.249 4.320 0.000 0.000 0.206 267 K C 2.097 178.764 176.600 0.111 0.000 1.049 267 K CA 1.361 57.699 56.287 0.085 0.000 0.933 267 K CB -0.255 32.272 32.500 0.045 0.000 0.717 267 K HN 0.278 nan 8.250 nan 0.000 0.442 268 A N 1.117 124.004 122.820 0.111 0.000 1.873 268 A HA -0.118 4.202 4.320 0.000 0.000 0.215 268 A C 2.398 180.038 177.584 0.093 0.000 1.186 268 A CA 1.365 53.469 52.037 0.113 0.000 0.616 268 A CB -0.725 18.345 19.000 0.117 0.000 0.823 268 A HN 0.055 nan 8.150 nan 0.000 0.442 269 V N 0.280 120.234 119.914 0.066 0.000 2.332 269 V HA -0.346 3.774 4.120 0.000 0.000 0.248 269 V C 2.676 178.799 176.094 0.048 0.000 1.055 269 V CA 2.292 64.617 62.300 0.042 0.000 1.038 269 V CB -0.983 30.855 31.823 0.025 0.000 0.651 269 V HN 0.618 nan 8.190 nan 0.000 0.450 270 Q N -0.386 119.469 119.800 0.092 0.000 2.096 270 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 270 Q C 2.463 178.545 176.000 0.138 0.000 0.982 270 Q CA 1.832 57.715 55.803 0.133 0.000 0.850 270 Q CB -0.413 28.447 28.738 0.202 0.000 0.901 270 Q HN 0.696 nan 8.270 nan 0.000 0.422 271 A N 0.458 123.395 122.820 0.194 0.000 1.877 271 A HA -0.149 4.171 4.320 0.000 0.000 0.216 271 A C 2.363 180.050 177.584 0.171 0.000 1.186 271 A CA 1.468 53.660 52.037 0.259 0.000 0.620 271 A CB -0.756 18.369 19.000 0.209 0.000 0.822 271 A HN 0.211 nan 8.150 nan 0.000 0.443 272 V N -0.549 119.436 119.914 0.120 0.000 2.295 272 V HA -0.229 3.891 4.120 0.000 0.000 0.246 272 V C 2.544 178.632 176.094 -0.009 0.000 1.049 272 V CA 2.113 64.475 62.300 0.104 0.000 1.024 272 V CB -0.709 31.177 31.823 0.105 0.000 0.648 272 V HN 0.375 nan 8.190 nan 0.000 0.447 273 V N -0.981 118.878 119.914 -0.092 0.000 2.346 273 V HA -0.142 3.978 4.120 0.000 0.000 0.244 273 V C 2.264 178.154 176.094 -0.340 0.000 1.037 273 V CA 1.745 63.894 62.300 -0.250 0.000 1.029 273 V CB -0.659 30.958 31.823 -0.344 0.000 0.663 273 V HN 0.597 nan 8.190 nan 0.000 0.454 274 H N -1.396 117.551 119.070 -0.205 0.000 2.516 274 H HA 0.167 4.723 4.556 -0.000 0.000 0.284 274 H C 1.321 176.441 175.328 -0.346 0.000 0.999 274 H CA 0.960 56.795 56.048 -0.355 0.000 1.303 274 H CB 0.321 29.723 29.762 -0.600 0.000 1.452 274 H HN 0.486 nan 8.280 nan 0.000 0.530 275 H N 0.406 119.559 119.070 0.139 0.000 2.528 275 H HA 0.143 4.699 4.556 0.000 0.000 0.282 275 H C 0.311 175.688 175.328 0.082 0.000 1.097 275 H CA -0.327 55.782 56.048 0.102 0.000 1.121 275 H CB 0.375 30.196 29.762 0.099 0.000 1.590 275 H HN 0.182 nan 8.280 nan 0.000 0.553 276 N N 1.335 120.120 118.700 0.142 0.000 2.708 276 N HA -0.172 4.568 4.740 0.000 0.000 0.251 276 N C -0.042 175.588 175.510 0.199 0.000 1.123 276 N CA 0.725 53.852 53.050 0.129 0.000 0.739 276 N CB -0.541 38.010 38.487 0.106 0.000 1.113 276 N HN 0.453 nan 8.380 nan 0.000 0.561 277 E N 0.726 121.054 120.200 0.212 0.000 2.437 277 E HA 0.040 4.390 4.350 0.000 0.000 0.263 277 E C 0.972 177.749 176.600 0.294 0.000 1.030 277 E CA 0.343 56.868 56.400 0.209 0.000 0.934 277 E CB 0.481 30.287 29.700 0.178 0.000 0.943 277 E HN 0.399 nan 8.360 nan 0.000 0.444 278 T N -1.379 113.281 114.554 0.176 0.000 2.849 278 T HA 0.396 4.746 4.350 0.000 0.000 0.284 278 T C 1.293 175.961 174.700 -0.052 0.000 1.004 278 T CA -0.209 61.893 62.100 0.003 0.000 1.021 278 T CB 1.273 70.072 68.868 -0.114 0.000 1.013 278 T HN 0.378 nan 8.240 nan 0.000 0.527 279 A N 1.116 123.746 122.820 -0.317 0.000 1.908 279 A HA -0.109 4.211 4.320 0.000 0.000 0.218 279 A C 2.037 179.592 177.584 -0.049 0.000 1.181 279 A CA 1.800 53.746 52.037 -0.151 0.000 0.627 279 A CB -0.988 17.848 19.000 -0.274 0.000 0.818 279 A HN 0.912 nan 8.150 nan 0.000 0.445 280 D N -0.585 119.763 120.400 -0.087 0.000 2.077 280 D HA -0.109 4.531 4.640 0.000 0.000 0.196 280 D C 2.215 178.558 176.300 0.071 0.000 0.986 280 D CA 0.933 54.934 54.000 0.001 0.000 0.829 280 D CB -0.374 40.401 40.800 -0.042 0.000 0.983 280 D HN 0.228 nan 8.370 nan 0.000 0.453 281 R N 0.892 121.415 120.500 0.038 0.000 2.103 281 R HA -0.098 4.242 4.340 0.000 0.000 0.242 281 R C 2.218 178.567 176.300 0.083 0.000 1.142 281 R CA 1.143 57.276 56.100 0.055 0.000 0.960 281 R CB -0.847 29.483 30.300 0.049 0.000 0.858 281 R HN 0.154 nan 8.270 nan 0.000 0.439 282 A N 0.446 123.328 122.820 0.103 0.000 1.883 282 A HA -0.242 4.078 4.320 0.000 0.000 0.217 282 A C 2.105 179.786 177.584 0.163 0.000 1.186 282 A CA 1.521 53.634 52.037 0.126 0.000 0.624 282 A CB -0.876 18.202 19.000 0.130 0.000 0.822 282 A HN 0.417 nan 8.150 nan 0.000 0.444 283 Y N 0.825 121.155 120.300 0.050 0.000 2.224 283 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 283 Y C 2.220 178.198 175.900 0.130 0.000 1.146 283 Y CA 2.103 60.257 58.100 0.090 0.000 1.182 283 Y CB -0.301 38.181 38.460 0.036 0.000 0.983 283 Y HN 0.513 nan 8.280 nan 0.000 0.524 284 E N -0.408 119.824 120.200 0.053 0.000 2.106 284 E HA -0.188 4.162 4.350 0.000 0.000 0.192 284 E C 2.206 178.763 176.600 -0.072 0.000 0.984 284 E CA 0.844 57.216 56.400 -0.046 0.000 0.806 284 E CB -0.273 29.432 29.700 0.009 0.000 0.750 284 E HN 0.348 nan 8.360 nan 0.000 0.458 285 L N 0.589 121.807 121.223 -0.008 0.000 2.042 285 L HA -0.215 4.125 4.340 0.000 0.000 0.210 285 L C 2.296 179.150 176.870 -0.026 0.000 1.076 285 L CA 1.832 56.669 54.840 -0.004 0.000 0.749 285 L CB -0.597 41.490 42.059 0.048 0.000 0.893 285 L HN 0.242 nan 8.230 nan 0.000 0.432 286 Y N 0.671 120.880 120.300 -0.151 0.000 2.097 286 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 286 Y C 2.523 178.254 175.900 -0.283 0.000 1.152 286 Y CA 1.829 59.811 58.100 -0.198 0.000 1.136 286 Y CB -0.579 37.751 38.460 -0.217 0.000 0.975 286 Y HN 0.118 nan 8.280 nan 0.000 0.498 287 L N 0.169 121.072 121.223 -0.534 0.000 2.127 287 L HA -0.226 4.114 4.340 0.000 0.000 0.211 287 L C 2.361 178.976 176.870 -0.424 0.000 1.089 287 L CA 1.631 56.117 54.840 -0.590 0.000 0.757 287 L CB -0.827 40.975 42.059 -0.428 0.000 0.899 287 L HN 0.374 nan 8.230 nan 0.000 0.434 288 S N -1.671 113.856 115.700 -0.288 0.000 2.603 288 S HA 0.046 4.516 4.470 0.000 0.000 0.229 288 S C 0.360 174.831 174.600 -0.215 0.000 0.972 288 S CA 0.204 58.281 58.200 -0.206 0.000 0.935 288 S CB -0.181 62.943 63.200 -0.127 0.000 0.769 288 S HN 0.412 nan 8.310 nan 0.000 0.536 289 E N 0.000 120.013 120.200 -0.311 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.223 56.400 -0.295 0.000 0.976 289 E CB 0.000 29.587 29.700 -0.188 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440